(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C32H32ClFN2O6 — CID 6659066

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C32H32ClFN2O6/c1-31(2,3)36-27(38)18-9-8-17-19(25(18)29(36)40)14-20-28(39)35(16-7-10-22(34)21(33)13-16)30(41)32(20,4)26(17)15-6-11-23(37)24(12-15)42-5/h6-8,10-13,18-20,25-26,37H,9,14H2,1-5H3/t18-,19+,20-,25-,26-,32+/m0/s1
InChIKeyBUHBPVYVJFDQOY-TXARPQFUSA-N
MW595.07 g/mol
LogP5.22
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659066) has the molecular formula C32H32ClFN2O6 and a molecular weight of 595.07 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6659066
Molecular FormulaC32H32ClFN2O6
Molecular Weight595.07 g/mol
Exact Mass594.19
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C32H32ClFN2O6/c1-31(2,3)36-27(38)18-9-8-17-19(25(18)29(36)40)14-20-28(39)35(16-7-10-22(34)21(33)13-16)30(41)32(20,4)26(17)15-6-11-23(37)24(12-15)42-5/h6-8,10-13,18-20,25-26,37H,9,14H2,1-5H3/t18-,19+,20-,25-,26-,32+/m0/s1
InChIKeyBUHBPVYVJFDQOY-TXARPQFUSA-N
XLogP5.22
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.07
LogP ≤ 55.22
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-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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-chloro-4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3661446
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659064
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4693668
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659056
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655874
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573
8-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4258974
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-2-ethyl-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658367
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657597
8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4230975
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4590622
2-tert-butyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3554063

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659066) is (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-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,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)ccc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is BUHBPVYVJFDQOY-TXARPQFUSA-N. The full InChI is InChI=1S/C32H32ClFN2O6/c1-31(2,3)36-27(38)18-9-8-17-19(25(18)29(36)40)14-20-28(39)35(16-7-10-22(34)21(33)13-16)30(41)32(20,4)26(17)15-6-11-23(37)24(12-15)42-5/h6-8,10-13,18-20,25-26,37H,9,14H2,1-5H3/t18-,19+,20-,25-,26-,32+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 595.07 g/mol, XLogP of 5.22, 3 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-tert-butyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6659066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).