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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 55 results

Search term: C40H56O5 (Found by molecular formula)
123
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
17462016

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C40H56O5/c1-7-27-21-37(41)45-36-23-29(12-14-31(27)36)43-24-38(42)44-30-17-19-39(5)28(22-30)11-13-32-34-16-15-33(26(4)10-8-9-25(2)3)40(34,6)20-18-35(32)39/h11-12,14,21,23,25-26,30,32-35H,7-10,13,15-20,22,24H2,1-6H3/t26-,30+,32+,33-,34+,35+,39+,40-/m1/s1
C40H56O5616.8696191200
17462082

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C40H56O5/c1-24(2)9-8-10-25(3)33-15-16-34-32-13-11-28-21-30(17-19-39(28,6)35(32)18-20-40(33,34)7)44-37(41)23-43-29-12-14-31-26(4)27(5)38(42)45-36(31)22-29/h11-12,14,22,24-25,30,32-35H,8-10,13,15-21,23H2,1-7H3/t25-,30+,32+,33-,34+,35+,39+,40-/m1/s1
C40H56O5616.8696191200
9448555

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1
C40H56O5616.869610900
9040325

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1
C40H56O5616.86968900
9127456

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
C40H56O5616.86968700
22870756

Double-bond stereo

7 of 9 defined stereocentres - 7/9 defined
InChI=1/C40H56O5/c1-24(2)27-16-19-40(35(42)45-10)21-20-38(6)28(32(27)40)14-15-31-37(5)23-26(22-25-12-11-13-29(43-8)33(25)44-9)34(41)36(3,4)30(37)17-18-39(31,38)7/h11-13,22,27-28,30-32H,1,14-21,23H2,2-10H3/b26-22-/t27-,28+,30?,31+,32?,37-,38+,39+,40-/m0/s1
C40H56O5616.86967300
4689011

Double-bond stereo

0 of 9 defined stereocentres - 0/9 defined
InChI=1/C40H56O5/c1-24(2)27-16-19-40(35(42)45-10)21-20-38(6)28(32(27)40)14-15-31-37(5)23-26(22-25-12-11-13-29(43-8)33(25)44-9)34(41)36(3,4)30(37)17-18-39(31,38)7/h11-13,22,27-28,30-32H,1,14-21,23H2,2-10H3/b26-22+
C40H56O5616.86966200
9127457

Double-bond stereo

4 of 5 defined stereocentres - 4/5 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-/t22?,32-,33-,39-,40+/m0/s1
C40H56O5616.86966600
9680240

Double-bond stereo

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C40H56O5/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/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37+,40-/m0/s1
C40H56O5616.86965400
9860639

Double-bond stereo

2 of 5 defined stereocentres - 2/5 defined
InChI=1/C40H56O5/c1-27(17-13-18-29(3)21-22-35-33(7)38(44)37(43)25-39(35,8)9)15-11-12-16-28(2)19-14-20-30(4)36(42)26-40(10)31(5)23-34(45-40)24-32(6)41/h11-22,31,34,37-38,43-44H,23-26H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+/t31?,34?,37-,38+,40?/m0/s1
C40H56O5616.86964300
4524973

Double-bond stereo

0 of 6 defined stereocentres - 0/6 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+
C40H56O5616.86964400
17220968

Double-bond stereo

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C40H56O5/c1-28(16-12-17-30(3)20-21-40(45)32(5)23-35(43)26-39(40,8)9)14-10-11-15-29(2)18-13-19-33(27-41)37(44)24-36-31(4)22-34(42)25-38(36,6)7/h10-21,23,34-35,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,40?/m1/s1
C40H56O5616.86964400
21781510

Double-bond stereo

4 of 9 defined stereocentres - 4/9 defined
InChI=1/C40H56O5/c1-24(2)27-16-19-40(35(42)45-10)21-20-38(6)28(32(27)40)14-15-31-37(5)23-26(22-25-12-11-13-29(43-8)33(25)44-9)34(41)36(3,4)30(37)17-18-39(31,38)7/h11-13,22,27-28,30-32H,1,14-21,23H2,2-10H3/b26-22+/t27-,28?,30?,31?,32?,37-,38+,39+,40?/m0/s1
C40H56O5616.86964300
23271684

Double-bond stereo

6 of 8 defined stereocentres - 6/8 defined
InChI=1/C40H56O5/c1-35(2)21-23-40(34(42)43)24-22-38(6)28(29(40)25-35)14-15-31-37(5)19-18-32(36(3,4)30(37)17-20-39(31,38)7)45-33(41)16-11-26-9-12-27(44-8)13-10-26/h9-14,16,29-32H,15,17-25H2,1-8H3,(H,42,43)/b16-11+/t29-,30?,31?,32-,37-,38+,39+,40-/m0/s1
C40H56O5616.86963300
26607010

Double-bond stereo

8 of 8 defined stereocentres - 8/8 defined
InChI=1/C40H56O5/c1-35(2)21-23-40(34(42)43)24-22-38(6)28(29(40)25-35)14-15-31-37(5)19-18-32(36(3,4)30(37)17-20-39(31,38)7)45-33(41)16-11-26-9-12-27(44-8)13-10-26/h9-14,16,29-32H,15,17-25H2,1-8H3,(H,42,43)/b16-11-/t29-,30-,31+,32-,37-,38+,39+,40-/m0/s1
C40H56O5616.86963300
21375933

Double-bond stereo

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C40H56O5/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/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-
C40H56O5616.86962210
111411

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C22H32O3.C18H24O2/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h13,16-19H,4-12H2,1-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t16-,17-,18-,19-,21-,22-;14-,15-,16+,17+,18+/m01/s1
C40H56O5616.8696399999982200
10478005

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33+,38-,39-,40-/m1/s1
C40H56O5616.86962200
123

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