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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 57 results

Search term: C40H58O2 (Found by molecular formula)
123
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
28533169

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+
C40H58O2570.887391000
17220955

Double-bond stereo
InChI=1/C40H58O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-17,19-29,41-42H,18,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
C40H58O2570.88738910
4478679

2 of 4 defined stereocentres - 2/4 defined
InChI=1/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1
C40H58O2570.88738700
17220906

Double-bond stereo

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
C40H58O2570.88737800
17220954

Double-bond stereo

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C40H58O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-38-36(6)29-37(41)30-39(38,7)8/h11-15,17-24,26-27,37,41-42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-/m1/s1
C40H58O2570.88736700
8826075

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33-37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-/t33-,34-,35-,36-,37-/m0/s1
C40H58O2570.88736500
16736322

Double-bond stereo
InChI=1/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+
C40H58O2570.88736700
35014313

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+
C40H58O2570.88736600
9278915

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33-37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,35-,36-,37-/m0/s1
C40H58O2570.88735400
28592068
InChI=1/C40H58O2/c1-4-7-9-11-13-15-17-19-21-26-32-41-39-35-38(31-30-36-28-24-23-25-29-36)40(34-37(39)6-3)42-33-27-22-20-18-16-14-12-10-8-5-2/h3,23-25,28-29,34-35H,4-5,7-22,26-27,32-33H2,1-2H3
C40H58O2570.88735300
35013046

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11-,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
C40H58O2570.88734400
10475692

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,26,35-36,38,41-42H,22,24-25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,38+/m1/s1
C40H58O2570.88734400
9321323

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t37-,38-,40-/m1/s1
C40H58O2570.88734300
8069964

Double-bond stereo

0 of 3 defined stereocentres - 0/3 defined
InChI=1/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
C40H58O2570.88734400
8730475

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C40H58O2/c1-23(2)13-11-15-25(5)31-19-17-27(7)35-33(31)21-29(9)39(41)37(35)38-36-28(8)18-20-32(26(6)16-12-14-24(3)4)34(36)22-30(10)40(38)42/h13-14,21-22,25-28,31-32,41-42H,11-12,15-20H2,1-10H3/t25-,26+,27-,28+,31+,32-
C40H58O2570.88734300
4517873

Double-bond stereo

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H58O2/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40(42)38(8,9)28-16-29-39(40,10)41/h11-14,17-22,24-26,30,41-42H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+
C40H58O2570.88733400
4581804

Double-bond stereo

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t37?,38-,40-/m0/s1
C40H58O2570.88733300
9846126
InChI=1/C40H58O2/c1-9-33-31-35(39(3,4)5)25-27-37(33)41-29-23-21-19-17-15-13-11-12-14-16-18-20-22-24-30-42-38-28-26-36(40(6,7)8)32-34(38)10-2/h1-2,25-28,31-32H,11-24,29-30H2,3-8H3
C40H58O2570.88733300
27023860

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H58O2/c1-10-36(5)20-21-39(8)29(25-36)14-19-38(7)26(2)34(42)28(22-32(38)39)23-33(41)37(6)18-15-30-27(24-37)12-13-31-35(3,4)16-11-17-40(30,31)9/h10,22,24,29-32H,1-2,11-21,23,25H2,3-9H3/t29-,30-,31-,32-,36-,37+,38+,39-,40+/m0/s1
C40H58O2570.88733300
3564363

0 of 4 defined stereocentres - 0/4 defined
InChI=1/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3
C40H58O2570.8873199999972100
123

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