(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H38N2O8 — CID 6638941

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C39H38N2O8/c1-49-33-20-24(7-15-32(33)44)6-12-28-27-13-14-29-35(39(48)40(36(29)45)18-16-22-2-8-25(42)9-3-22)30(27)21-31-34(28)38(47)41(37(31)46)19-17-23-4-10-26(43)11-5-23/h2-13,15,20,28-31,34-35,42-44H,14,16-19,21H2,1H3/t28-,29-,30+,31+,34-,35-/m0/s1
InChIKeyMPTHTJHKVWOUTA-QSCMGPOPSA-N
MW662.74 g/mol
LogP4.48
Rot. Bonds9

About (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6638941) has the molecular formula C39H38N2O8 and a molecular weight of 662.74 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6638941
Molecular FormulaC39H38N2O8
Molecular Weight662.74 g/mol
Exact Mass662.26
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C39H38N2O8/c1-49-33-20-24(7-15-32(33)44)6-12-28-27-13-14-29-35(39(48)40(36(29)45)18-16-22-2-8-25(42)9-3-22)30(27)21-31-34(28)38(47)41(37(31)46)19-17-23-4-10-26(43)11-5-23/h2-13,15,20,28-31,34-35,42-44H,14,16-19,21H2,1H3/t28-,29-,30+,31+,34-,35-/m0/s1
InChIKeyMPTHTJHKVWOUTA-QSCMGPOPSA-N
XLogP4.48
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.74
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

3-[8-(2-carboxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3542989
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577703
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxamide
CID 6638953
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638934
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-bromophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638937
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646831
2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5051427
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638903
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659029
8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4202077
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3427083
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4256355

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6638941) is (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(CCc5ccc(O)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(CCc4ccc(O)cc4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is MPTHTJHKVWOUTA-QSCMGPOPSA-N. The full InChI is InChI=1S/C39H38N2O8/c1-49-33-20-24(7-15-32(33)44)6-12-28-27-13-14-29-35(39(48)40(36(29)45)18-16-22-2-8-25(42)9-3-22)30(27)21-31-34(28)38(47)41(37(31)46)19-17-23-4-10-26(43)11-5-23/h2-13,15,20,28-31,34-35,42-44H,14,16-19,21H2,1H3/t28-,29-,30+,31+,34-,35-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 662.74 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,8-bis[2-(4-hydroxyphenyl)ethyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).