(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

C33H26Br2N2O6 — CID 6638291

IUPAC(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C33H26Br2N2O6/c1-43-25-4-2-3-24(38)29(25)27-20-13-14-21-26(32(41)36(30(21)39)18-9-5-16(34)6-10-18)22(20)15-23-28(27)33(42)37(31(23)40)19-11-7-17(35)8-12-19/h2-13,21-23,26-28,38H,14-15H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1
InChIKeyNCTAZNDPASHENL-NRIYEGMBSA-N
MW706.39 g/mol
LogP5.97
Rot. Bonds4

About (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

(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 (PubChem CID 6638291) has the molecular formula C33H26Br2N2O6 and a molecular weight of 706.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6638291
Molecular FormulaC33H26Br2N2O6
Molecular Weight706.39 g/mol
Exact Mass704.02
IUPAC Name(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
SMILESCOc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C33H26Br2N2O6/c1-43-25-4-2-3-24(38)29(25)27-20-13-14-21-26(32(41)36(30(21)39)18-9-5-16(34)6-10-18)22(20)15-23-28(27)33(42)37(31(23)40)19-11-7-17(35)8-12-19/h2-13,21-23,26-28,38H,14-15H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1
InChIKeyNCTAZNDPASHENL-NRIYEGMBSA-N
XLogP5.97
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.39
LogP ≤ 55.97
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-hydroxy-6-methoxyphenyl)-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-chlorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3432307
2,8-bis(4-ethylphenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4100975
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-6-methoxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638302
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxyphenyl)-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6638314
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638297
dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
CID 4526236
6-(2-hydroxy-6-methoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4116328
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637834
2,8-bis(4-chlorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5070985
9-bromo-2-(4-bromophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4624468
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638359
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4224937

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(O)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is NCTAZNDPASHENL-NRIYEGMBSA-N. The full InChI is InChI=1S/C33H26Br2N2O6/c1-43-25-4-2-3-24(38)29(25)27-20-13-14-21-26(32(41)36(30(21)39)18-9-5-16(34)6-10-18)22(20)15-23-28(27)33(42)37(31(23)40)19-11-7-17(35)8-12-19/h2-13,21-23,26-28,38H,14-15H2,1H3/t21-,22+,23+,26-,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.39 g/mol, XLogP of 5.97, 4 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-hydroxy-6-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6638291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).