(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H31ClN2O8 — CID 6653631

IUPAC(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C36H31ClN2O8/c1-46-28-15-19(16-29(47-2)31(28)40)11-14-26-23-12-13-24-30(34(43)39(45)32(24)41)25(23)18-27-33(42)38(22-10-6-9-21(37)17-22)35(44)36(26,27)20-7-4-3-5-8-20/h3-12,14-17,24-27,30,40,45H,13,18H2,1-2H3/t24-,25+,26-,27-,30-,36-/m0/s1
InChIKeyQBDRAFVFPHVOQK-UWLDSCIQSA-N
MW655.10 g/mol
LogP5.16
Rot. Bonds6

About (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653631) has the molecular formula C36H31ClN2O8 and a molecular weight of 655.10 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6653631
Molecular FormulaC36H31ClN2O8
Molecular Weight655.10 g/mol
Exact Mass654.18
IUPAC Name(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc(OC)c1O
InChIInChI=1S/C36H31ClN2O8/c1-46-28-15-19(16-29(47-2)31(28)40)11-14-26-23-12-13-24-30(34(43)39(45)32(24)41)25(23)18-27-33(42)38(22-10-6-9-21(37)17-22)35(44)36(26,27)20-7-4-3-5-8-20/h3-12,14-17,24-27,30,40,45H,13,18H2,1-2H3/t24-,25+,26-,27-,30-,36-/m0/s1
InChIKeyQBDRAFVFPHVOQK-UWLDSCIQSA-N
XLogP5.16
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.10
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

8-(3-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4191003
2-tert-butyl-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5061904
8-(3-chlorophenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3587041
8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3318944
8-(3-chlorophenyl)-2-hydroxy-6-(2-hydroxy-4-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4079985
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3278783
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652719
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640296
8-(3-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3617319
8-(3-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-2-methyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118642
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659381

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653631) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)cc(OC)c1O.
What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is QBDRAFVFPHVOQK-UWLDSCIQSA-N. The full InChI is InChI=1S/C36H31ClN2O8/c1-46-28-15-19(16-29(47-2)31(28)40)11-14-26-23-12-13-24-30(34(43)39(45)32(24)41)25(23)18-27-33(42)38(22-10-6-9-21(37)17-22)35(44)36(26,27)20-7-4-3-5-8-20/h3-12,14-17,24-27,30,40,45H,13,18H2,1-2H3/t24-,25+,26-,27-,30-,36-/m0/s1.
What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 655.10 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6653631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).