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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 20 results

Search term: C39H58O4 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
4446657

Double-bond stereo
InChI=1/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
C39H58O4590.8754344200
8114061

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
C39H58O4590.8754141800
88925

Double-bond stereo
InChI=1/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3
C39H58O4590.8754112100
28591312
InChI=1/C39H58O4/c1-3-5-7-9-11-13-15-17-19-21-27-39(28-22-20-18-16-14-12-10-8-6-4-2)35-29-31(37(40)41)23-25-33(35)34-26-24-32(38(42)43)30-36(34)39/h23-26,29-30H,3-22,27-28H2,1-2H3,(H,40,41)(H,42,43)
C39H58O4590.87544300
29365095

Double-bond stereo

9 of 10 defined stereocentres - 9/10 defined
InChI=1/C39H58O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26-27,30-32,34,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,27+,30-,31+,32?,34+,36+,37-,38+,39+/m0/s1
C39H58O4590.87544300
9279052
InChI=1/C39H58O4/c1-3-5-7-9-11-13-15-17-19-21-29-41-34-25-23-33(24-26-34)37-32-43-38-31-35(27-28-36(38)39(37)40)42-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32H,3-22,29-30H2,1-2H3
C39H58O4590.87544300
9665040

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-35(2)29-15-11-26-24-37(5)21-18-30-36(3,4)33(43-34(42)17-10-25-8-12-27(40)13-9-25)20-23-39(30,7)31(37)16-14-28(26)38(29,6)22-19-32(35)41/h8-9,11-13,28-33,40-41H,10,14-24H2,1-7H3/t28-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1
C39H58O4590.87542100
9839059

Double-bond stereo

4 of 9 defined stereocentres - 4/9 defined
InChI=1/C39H58O4/c1-26(2)10-9-22-39(8,42)30-19-24-37(6)29(30)16-17-32-36(5)23-21-33(35(3,4)31(36)20-25-38(32,37)7)43-34(41)18-13-27-11-14-28(40)15-12-27/h10-15,18,29-33,40,42H,9,16-17,19-25H2,1-8H3/b18-13+/t29?,30?,31?,32?,33-,36-,37+,38+,39?/m0/s1
C39H58O4590.87542100
23326721

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C39H58O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26-27,30-32,34,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,27-,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
C39H58O4590.87542200
8350809

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)31-13-15-34-38(31,6)22-19-35-37(5)21-18-30(24-29(37)17-20-39(34,35)7)43-36(42)16-11-27-10-14-32(40)33(41)23-27/h10-11,14,16-17,23,25-26,28,30-31,34-35,40-41H,8-9,12-13,15,18-22,24H2,1-7H3/b16-11+/t26-,28-,30+,31-,34-,35-,37+,38-,39+/m1/s1
C39H58O4590.87542100
8658966

Double-bond stereo

5 of 9 defined stereocentres - 5/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26?,28-,30+,31?,32-,33?,34?,38+,39-/m1/s1
C39H58O4590.87542100
8897485

Double-bond stereo

7 of 9 defined stereocentres - 7/9 defined
InChI=1/C39H58O4/c1-26(2)10-9-22-39(8,42)30-19-24-37(6)29(30)16-17-32-36(5)23-21-33(35(3,4)31(36)20-25-38(32,37)7)43-34(41)18-13-27-11-14-28(40)15-12-27/h10-15,18,29-33,40,42H,9,16-17,19-25H2,1-8H3/b18-13+/t29?,30-,31?,32+,33-,36-,37+,38+,39-/m0/s1
C39H58O4590.87542100
9016451

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11-/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1
C39H58O4590.87542100
4479124

Double-bond stereo

3 of 9 defined stereocentres - 3/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11-/t26?,28?,30?,31?,32-,33?,34?,38+,39-/m1/s1
C39H58O4590.87542200
68151287

8 of 10 defined stereocentres - 8/10 defined
InChI=1/C39H58O4/c1-26(2)11-10-12-27(3)32-17-18-33-31-16-15-29-23-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-36(40)37(4)24-41-35(42-25-37)28-13-8-7-9-14-28/h7-9,13-15,26-27,30-35H,10-12,16-25H2,1-6H3/t27-,30+,31+,32-,33+,34+,35?,37?,38+,39-/m1/s1
C39H58O4590.87542200
116084500

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-34(2)20-22-39(33(42)43-24-10-13-27-11-8-7-9-12-27)23-21-37(5)28(29(39)25-34)14-15-31-35(3)18-17-32(41)36(4,26-40)30(35)16-19-38(31,37)6/h7-9,11-12,14,29-32,40-41H,10,13,15-26H2,1-6H3/t29-,30+,31+,32-,35-,36-,37+,38+,39-/m0/s1
C39H58O4590.87541100
128934690

Double-bond stereo

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31-,32-,33+,34+,38-,39+/m1/s1
C39H58O4590.87541100
59696172

Double-bond stereo

7 of 9 defined stereocentres - 7/9 defined
InChI=1/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,32-,33?,34?,38+,39-/m1/s1
C39H58O4590.87541100
23354078

Double-bond stereo
InChI=1/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26-
C39H58O4590.87541100
28286292

Double-bond stereo

6 of 9 defined stereocentres - 6/9 defined
InChI=1/C39H58O4/c1-10-28(25(2)3)12-11-27(5)31-19-22-39(43-36(40)29-13-16-34(41-8)35(24-29)42-9)33-15-14-30-23-26(4)17-20-37(30,6)32(33)18-21-38(31,39)7/h11-14,16,24-28,31-33H,10,15,17-23H2,1-9H3/b12-11+/t26-,27+,28?,31+,32?,33?,37-,38+,39+/m0/s1
C39H58O4590.87541100

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