(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

C35H28Br2N2O6 — CID 6638937

IUPAC(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C35H28Br2N2O6/c1-45-29-16-18(3-15-28(29)40)2-12-24-23-13-14-25-31(35(44)38(32(25)41)21-8-4-19(36)5-9-21)26(23)17-27-30(24)34(43)39(33(27)42)22-10-6-20(37)7-11-22/h2-13,15-16,24-27,30-31,40H,14,17H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1
InChIKeyNRIXVUJGZPBKJS-VHKPFIKGSA-N
MW732.43 g/mol
LogP6.52
Rot. Bonds5

About (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

(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 (PubChem CID 6638937) has the molecular formula C35H28Br2N2O6 and a molecular weight of 732.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6638937
Molecular FormulaC35H28Br2N2O6
Molecular Weight732.43 g/mol
Exact Mass730.03
IUPAC Name(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1O
InChIInChI=1S/C35H28Br2N2O6/c1-45-29-16-18(3-15-28(29)40)2-12-24-23-13-14-25-31(35(44)38(32(25)41)21-8-4-19(36)5-9-21)26(23)17-27-30(24)34(43)39(33(27)42)22-10-6-20(37)7-11-22/h2-13,15-16,24-27,30-31,40H,14,17H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1
InChIKeyNRIXVUJGZPBKJS-VHKPFIKGSA-N
XLogP6.52
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.43
LogP ≤ 56.52
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-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 with MolForge

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Related Compounds

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
(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,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646789
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)-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
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3366454
(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
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638291
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-(1,3-benzoxazol-2-yl)phenyl]-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 6638980
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-acetylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)ccc1O.
What is the InChIKey of (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?
The InChIKey is NRIXVUJGZPBKJS-VHKPFIKGSA-N. The full InChI is InChI=1S/C35H28Br2N2O6/c1-45-29-16-18(3-15-28(29)40)2-12-24-23-13-14-25-31(35(44)38(32(25)41)21-8-4-19(36)5-9-21)26(23)17-27-30(24)34(43)39(33(27)42)22-10-6-20(37)7-11-22/h2-13,15-16,24-27,30-31,40H,14,17H2,1H3/t24-,25-,26+,27+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.43 g/mol, XLogP of 6.52, 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-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 is sourced from PubChem (CID 6638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).