(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

C35H42N2O6 — CID 6638934

IUPAC(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C35H42N2O6/c1-43-29-18-20(13-17-28(29)38)12-14-24-23-15-16-25-31(35(42)36(32(25)39)21-8-4-2-5-9-21)26(23)19-27-30(24)34(41)37(33(27)40)22-10-6-3-7-11-22/h12-15,17-18,21-22,24-27,30-31,38H,2-11,16,19H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1
InChIKeyBTQMBPDWGQBMML-VHKPFIKGSA-N
MW586.73 g/mol
LogP5.25
Rot. Bonds5

About (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

(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 (PubChem CID 6638934) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6638934
Molecular FormulaC35H42N2O6
Molecular Weight586.73 g/mol
Exact Mass586.30
IUPAC Name(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C35H42N2O6/c1-43-29-18-20(13-17-28(29)38)12-14-24-23-15-16-25-31(35(42)36(32(25)39)21-8-4-2-5-9-21)26(23)19-27-30(24)34(41)37(33(27)40)22-10-6-3-7-11-22/h12-15,17-18,21-22,24-27,30-31,38H,2-11,16,19H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1
InChIKeyBTQMBPDWGQBMML-VHKPFIKGSA-N
XLogP5.25
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Related Compounds

(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-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
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
(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
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
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
2,8-dicyclohexyl-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3464257
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dicyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638896
(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659262
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638973
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646444
2-(1-benzylpiperidin-4-yl)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4163486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (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?
The InChIKey is BTQMBPDWGQBMML-VHKPFIKGSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-43-29-18-20(13-17-28(29)38)12-14-24-23-15-16-25-31(35(42)36(32(25)39)21-8-4-2-5-9-21)26(23)19-27-30(24)34(41)37(33(27)40)22-10-6-3-7-11-22/h12-15,17-18,21-22,24-27,30-31,38H,2-11,16,19H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.73 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6638934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).