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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
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Single/Multi-component
Isotopically Labeled
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Found 28 results

Search term: C40H52O3 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
8479157

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
C40H52O3580.83911413146
17220908

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1
C40H52O3580.8391121400
16736342

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
C40H52O3580.83918838
17220894

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1
C40H52O3580.83914400
17220895

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38+/m1/s1
C40H52O3580.83914400
35014750

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15-,29-16+,30-19+,31-20-
C40H52O3580.83914400
88297680

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C20H24O2.C20H28O/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1,6,15-18,21H,4-5,7-13H2,2H3/t16-,17-,18+,19+,20-;15-,16+,17+,18-,19-,20+/m10/s1
C40H52O3580.83914300
59700129

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m1/s1
C40H52O3580.83913300
58837679

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
C40H52O3580.83913300
59700128

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
C40H52O3580.83912200
28283129

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H52O3/c1-30(18-12-20-32(3)21-13-22-33(4)24-15-25-36(7)39(42)43)16-10-11-17-31(2)19-14-23-34(5)26-28-37-35(6)27-29-38(41)40(37,8)9/h10-26,28,38,41H,27,29H2,1-9H3,(H,42,43)/b11-10+,18-12+,19-14+,21-13+,24-15+,28-26+,30-16+,31-17+,32-20+,33-22+,34-23+,36-25+/t38-/m1/s1
C40H52O3580.83912200
9471154

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
C40H52O3580.83912100
10470028

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H52O3/c1-28(17-13-18-30(3)21-24-36-32(5)23-22-31(4)34(36)7)15-11-12-16-29(2)19-14-20-33(6)37(42)25-38(43)40(10)27-35(41)26-39(40,8)9/h11-25,35,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,33-20+,37-25-/t35-,40-/m0/s1
C40H52O3580.83912200
59700130

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-25,43H,26-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,36-23-,37-24+
C40H52O3580.83912200
59700131

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-22-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)23-24-40-33(6)37(42)36(43-40)27-39(40,9)10/h11-20,23-24,33-34,36,41H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,28-15+,29-16+,30-19+,31-20+/t33-,34+,36-,40-/m0/s1
C40H52O3580.83912200
59700132

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
C40H52O3580.83912200
59700205

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,27,34-35,41-42H,26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
C40H52O3580.83912200
59700259

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/s1
C40H52O3580.83912200
115285163

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C20H24O2.C20H28O/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1,6,15-18,21H,4-5,7-13H2,2H3/t16-,17-,18+,19+,20+;15-,16+,17+,18-,19-,20-/m10/s1
C40H52O3580.83912200
4475821

Double-bond stereo

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14-,23-21+,24-22+,28-15+,29-16+,30-19+,31-20-
C40H52O3580.83912200
12

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