(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H32BrNO8 — CID 6662413

IUPAC(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H](c6ccc(OC)c(O)c6)C6=C(C[C@H]54)C(=O)C(Br)=CC6=O)C3=O)cc2)c1
InChIInChI=1S/C39H32BrNO8/c1-47-24-11-15-32(48-2)21(16-24)7-4-20-5-9-23(10-6-20)41-38(45)26-13-12-25-27(35(26)39(41)46)18-28-36(31(43)19-29(40)37(28)44)34(25)22-8-14-33(49-3)30(42)17-22/h4-12,14-17,19,26-27,34-35,42H,13,18H2,1-3H3/t26-,27+,34-,35-/m0/s1
InChIKeyLAZQZGPFHHNEBG-GFRFRKHLSA-N
MW722.59 g/mol
LogP6.55
Rot. Bonds7

About (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662413) has the molecular formula C39H32BrNO8 and a molecular weight of 722.59 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6662413
Molecular FormulaC39H32BrNO8
Molecular Weight722.59 g/mol
Exact Mass721.13
IUPAC Name(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H](c6ccc(OC)c(O)c6)C6=C(C[C@H]54)C(=O)C(Br)=CC6=O)C3=O)cc2)c1
InChIInChI=1S/C39H32BrNO8/c1-47-24-11-15-32(48-2)21(16-24)7-4-20-5-9-23(10-6-20)41-38(45)26-13-12-25-27(35(26)39(41)46)18-28-36(31(43)19-29(40)37(28)44)34(25)22-8-14-33(49-3)30(42)17-22/h4-12,14-17,19,26-27,34-35,42H,13,18H2,1-3H3/t26-,27+,34-,35-/m0/s1
InChIKeyLAZQZGPFHHNEBG-GFRFRKHLSA-N
XLogP6.55
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662489
9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3333441
9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3578165
9-bromo-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4150275
9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4126849
(3aS,6R,11aS,11bR)-9-bromo-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662406
(3aS,6R,11aS,11bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664123
2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5079918
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663553
9-bromo-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4182647
6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4616624
(3aS,6R,11aS,11bR)-2-[3,5-bis(trifluoromethyl)phenyl]-9-bromo-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662402

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662413) is (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H](c6ccc(OC)c(O)c6)C6=C(C[C@H]54)C(=O)C(Br)=CC6=O)C3=O)cc2)c1.
What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is LAZQZGPFHHNEBG-GFRFRKHLSA-N. The full InChI is InChI=1S/C39H32BrNO8/c1-47-24-11-15-32(48-2)21(16-24)7-4-20-5-9-23(10-6-20)41-38(45)26-13-12-25-27(35(26)39(41)46)18-28-36(31(43)19-29(40)37(28)44)34(25)22-8-14-33(49-3)30(42)17-22/h4-12,14-17,19,26-27,34-35,42H,13,18H2,1-3H3/t26-,27+,34-,35-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 722.59 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-9-bromo-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).