(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

C30H25BrCl2N2O6 — CID 6646789

IUPAC(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C30H25BrCl2N2O6/c1-34-27(39)29(32)14-20-18(9-10-19-24(20)26(38)35(25(19)37)17-7-5-16(31)6-8-17)21(30(29,33)28(34)40)11-3-15-4-12-22(36)23(13-15)41-2/h3-9,11-13,19-21,24,36H,10,14H2,1-2H3/t19-,20+,21-,24-,29+,30-/m0/s1
InChIKeyCUFGFJBEMAHIPH-QIESQTNBSA-N
MW660.35 g/mol
LogP4.90
Rot. Bonds4

About (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

(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 (PubChem CID 6646789) has the molecular formula C30H25BrCl2N2O6 and a molecular weight of 660.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6646789
Molecular FormulaC30H25BrCl2N2O6
Molecular Weight660.35 g/mol
Exact Mass658.03
IUPAC Name(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
SMILESCOc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C30H25BrCl2N2O6/c1-34-27(39)29(32)14-20-18(9-10-19-24(20)26(38)35(25(19)37)17-7-5-16(31)6-8-17)21(30(29,33)28(34)40)11-3-15-4-12-22(36)23(13-15)41-2/h3-9,11-13,19-21,24,36H,10,14H2,1-2H3/t19-,20+,21-,24-,29+,30-/m0/s1
InChIKeyCUFGFJBEMAHIPH-QIESQTNBSA-N
XLogP4.90
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.35
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-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 6646796
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
6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4189389
(3aS,6S,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-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 6646784
(3aS,6S,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646743
methyl 6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 4577736
(3aS,6S,6aS,9aR,10aS,10bR)-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 6646802
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3615435
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6646807
6a,9a-dichloro-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4172599
6-[6a,9a-dichloro-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4139630
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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@@]3(Cl)C(=O)N(C)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (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?
The InChIKey is CUFGFJBEMAHIPH-QIESQTNBSA-N. The full InChI is InChI=1S/C30H25BrCl2N2O6/c1-34-27(39)29(32)14-20-18(9-10-19-24(20)26(38)35(25(19)37)17-7-5-16(31)6-8-17)21(30(29,33)28(34)40)11-3-15-4-12-22(36)23(13-15)41-2/h3-9,11-13,19-21,24,36H,10,14H2,1-2H3/t19-,20+,21-,24-,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.35 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).