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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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Isotopically Labeled
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Found 25 results

Search term: C40H54O5 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
10470395

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1
C40H54O5614.853891000
9402378

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1
C40H54O5614.85385400
150088
InChI=1/C15H16O2.C14H22O.C10H14O.CH2O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h3-10,16-17H,1-2H3;6-9,15H,10H2,1-5H3;4-7,11H,1-3H3;1H2
C40H54O5614.8537599999984400
4943648

Double-bond stereo

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+
C40H54O5614.85384400
17220967

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-34-23-31(36(43)44-34)17-18-35-30(4)22-32(41)24-37(35,5)6/h10-16,19-23,32-33,35,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,34-21-/t32-,33-,35-,39+,40-/m0/s1
C40H54O5614.85384400
24823146

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37-,40-/m0/s1
C40H54O5614.85383300
17220917

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36+,37+,38+/m1/s1
C40H54O5614.85383300
9767292

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C40H54O5/c1-29(22-31(3)39(41)33(5)24-43-26-35-14-10-8-11-15-35)30(2)23-32(4)40(45-28-37-18-20-38(42-7)21-19-37)34(6)25-44-27-36-16-12-9-13-17-36/h8-23,31-34,39-41H,24-28H2,1-7H3/b29-22+,30-23+/t31-,32-,33-,34-,39+,40+/m0/s1
C40H54O5614.85383200
8850644

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-30-39(42)43-31-34(41)32-44-40(33-24-17-16-18-25-33)35-26-20-22-28-37(35)45-38-29-23-21-27-36(38)40/h16-18,20-29,34,41H,2-15,19,30-32H2,1H3/t34-/m1/s1
C40H54O5614.85383200
59700150

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1
C40H54O5614.85383300
8275866

Double-bond stereo

3 of 4 defined stereocentres - 3/4 defined
InChI=1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40-/m1/s1
C40H54O5614.85382100
9585854

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H54O5/c1-27(15-12-16-28(2)19-20-40-38(7,8)25-33(42)26-39(40,9)45-40)13-10-11-14-29(3)21-35-31(23-36(43)44-35)17-18-34-30(4)22-32(41)24-37(34,5)6/h10-16,19-23,32-34,41-42H,17-18,24-26H2,1-9H3/b11-10+,15-12+,20-19+,27-13+,28-16+,29-14+,35-21-/t32-,33-,34-,39+,40-/m0/s1
C40H54O5614.85382100
359877

11 of 11 defined stereocentres - 11/11 defined
InChI=1/C40H54O5/c1-18(2)15-24-16-21(5)25-13-11-19(3)28-30(25)29(24)23(7)34(32(28)41)45-38(8,9)35-27-17-22(6)26-14-12-20(4)31-33(42)36(43)39(35,10)37(44)40(26,27)31/h15,19-22,24-27,35,41-42H,11-14,16-17H2,1-10H3/t19-,20-,21-,22-,24+,25+,26+,27-,35+,39+,40-/m0/s1
C40H54O5614.85382200
9824968

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H54O5/c1-3-4-5-13-16-32(2)31-44-39(42)36-26-28-38(29-27-36)45-40(43)37-24-22-35(23-25-37)34-20-18-33(19-21-34)17-14-11-9-7-6-8-10-12-15-30-41/h18-29,32,41H,3-17,30-31H2,1-2H3
C40H54O5614.85382100
9976594

Double-bond stereo

6 of 7 defined stereocentres - 6/7 defined
InChI=1/C40H54O5/c1-35(2)21-22-39(34(43)44-7)23-24-40(26-45-33(42)16-13-27-11-9-8-10-12-27)28(29(39)25-35)14-15-31-37(5)19-18-32(41)36(3,4)30(37)17-20-38(31,40)6/h8-14,16,29-31H,15,17-26H2,1-7H3/b16-13+/t29-,30?,31+,37-,38+,39-,40-/m0/s1
C40H54O5614.85382100
16736884

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H54O5/c1-26(41)45-32-15-17-38(6)31(35(32,2)3)14-18-40(8)33(38)30(42)24-28-29-25-37(5,20-19-36(29,4)21-22-39(28,40)7)34(43)44-23-16-27-12-10-9-11-13-27/h9-13,16,23-24,29,31-33H,14-15,17-22,25H2,1-8H3/b23-16+/t29-,31-,32-,33+,36+,37-,38-,39+,40+/m0/s1
C40H54O5614.85382300
16737964

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C40H54O5/c1-29(16-12-17-31(3)20-21-35-36(4,5)24-33(42)26-38(35,8)44)14-10-11-15-30(2)18-13-19-32(28-41)22-23-40-37(6,7)25-34(43)27-39(40,9)45-40/h10-20,33-34,41-44H,24-28H2,1-9H3/b11-10+,16-12+,18-13+,29-14+,30-15+,31-17+,32-19-/t21?,33-,34-,38+,39+,40-/m0/s1
C40H54O5614.85382202
29213016

Double-bond stereo

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+
C40H54O5614.85382200
27022567

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,34-,39+,40+/m0/s1
C40H54O5614.85381100
8092647

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C22H30O3.C18H24O2/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12-13,18-19,23H,4-11H2,1-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t13-,18+,19-,21-,22+;14-,15-,16+,17+,18+/m01/s1
C40H54O5614.85381100
12

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