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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 13 results

Search term: C39H52O8 (Found by molecular formula)
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9774684

Double-bond stereo

5 of 6 defined stereocentres - 5/6 defined
InChI=1/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
C39H52O8648.82547600
8093204

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C39H52O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)47-38-33(42-2)22-28(23-34(38)43-3)36-30-24-32-31(45-26-46-32)21-27(30)20-29-25-44-39(41)37(29)36/h9-10,21-24,29,36-37H,4-8,11-20,25-26H2,1-3H3/b10-9-/t29-,36+,37-/m0/s1
C39H52O8648.82544300
8387134

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C39H52O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)47-38-33(42-2)22-28(23-34(38)43-3)36-30-24-32-31(45-26-46-32)21-27(30)20-29-25-44-39(41)37(29)36/h9-10,21-24,29,36-37H,4-8,11-20,25-26H2,1-3H3/b10-9+/t29-,36+,37-/m0/s1
C39H52O8648.82544300
8458520

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C39H52O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)47-38-33(42-2)22-28(23-34(38)43-3)36-30-24-32-31(45-26-46-32)21-27(30)20-29-25-44-39(41)37(29)36/h11-12,21-24,29,36-37H,4-10,13-20,25-26H2,1-3H3/b12-11-/t29-,36+,37-/m0/s1
C39H52O8648.82544300
8480442

Double-bond stereo

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C39H52O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(40)47-38-33(42-2)22-28(23-34(38)43-3)36-30-24-32-31(45-26-46-32)21-27(30)20-29-25-44-39(41)37(29)36/h11-12,21-24,29,36-37H,4-10,13-20,25-26H2,1-3H3/b12-11+/t29-,36+,37-/m0/s1
C39H52O8648.82544300
9344817

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C39H52O8/c1-3-5-6-7-8-9-10-18-25-39(47-37(38(40)42-4-2)32-19-12-11-13-20-32)30-45-35-23-16-14-21-33(35)43-28-26-41-27-29-44-34-22-15-17-24-36(34)46-31-39/h11-17,19-24,37H,3-10,18,25-31H2,1-2H3
C39H52O8648.82543200
76755549

Double-bond stereo
InChI=1/C39H52O8/c1-22(2)13-11-15-24(5)17-19-28-34(42)32(26(7)40)36(44)30(38(28)46-9)21-31-37(45)33(27(8)41)35(43)29(39(31)47-10)20-18-25(6)16-12-14-23(3)4/h13-14,17-18,42-45H,11-12,15-16,19-21H2,1-10H3/b24-17+,25-18+
C39H52O8648.82542200
8898231

8 of 10 defined stereocentres - 8/10 defined
InChI=1/C39H52O8/c1-4-12-31-32(43-27(2)40)18-19-33-34(45-31)20-21-39(3)37(46-33)24-36-38(47-39)35(42-26-29-15-9-6-10-16-29)23-30(44-36)17-11-22-41-25-28-13-7-5-8-14-28/h4-10,13-16,30-38H,1,11-12,17-26H2,2-3H3/t30-,31?,32?,33-,34+,35+,36-,37+,38+,39-/m1/s1
C39H52O8648.82542100
9333151

Double-bond stereo

10 of 10 defined stereocentres - 10/10 defined
InChI=1/C39H52O8/c1-5-34-27(4)16-17-38(47-34)21-32-20-31(46-38)15-14-26(3)18-25(2)10-9-13-30-24-44-36-35(40)29(19-33(37(41)45-32)39(30,36)42)23-43-22-28-11-7-6-8-12-28/h6-14,19,25,27,31-36,40,42H,5,15-18,20-24H2,1-4H3/b10-9+,26-14+,30-13-/t25-,27-,31+,32-,33-,34+,35+,36+,38+,39+/m0/s1
C39H52O8648.82542100
9988974

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C39H52O8/c1-2-3-4-5-6-7-17-24-33(25-35(41)42)46-39-38(45-29-32-22-15-10-16-23-32)37(44-28-31-20-13-9-14-21-31)36(34(26-40)47-39)43-27-30-18-11-8-12-19-30/h8-16,18-23,33-34,36-40H,2-7,17,24-29H2,1H3,(H,41,42)/t33-,34-,36+,37+,38-,39-/m1/s1
C39H52O8648.82542100
10361549

Double-bond stereo

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
C39H52O8648.82541100
26574150

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C39H52O8/c1-2-3-4-5-6-16-23-42-38-34(40)24-33(46-38)28-45-39-37(44-27-32-21-14-9-15-22-32)36(43-26-31-19-12-8-13-20-31)35(47-39)29-41-25-30-17-10-7-11-18-30/h7-15,17-22,33-40H,2-6,16,23-29H2,1H3/t33-,34-,35+,36+,37-,38-,39-/m0/s1
C39H52O8648.82541200
30905068

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C39H52O8/c1-7-13-34-37(45-29(3)15-12-24-41-27-32-19-21-33(40-6)22-20-32)38(44-28-31-16-10-9-11-17-31)39(5,35(46-34)14-8-2)47-30(4)18-23-36-42-25-26-43-36/h7-11,16-17,19-22,34-38H,1-4,12-15,18,23-28H2,5-6H3/t34-,35+,37-,38+,39+/m1/s1
C39H52O8648.82541100

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