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

C32H33ClN2O6 — CID 3554063

IUPAC2-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(Cl)c1O
InChIInChI=1S/C32H33ClN2O6/c1-31(2,3)35-27(37)19-12-11-18-20(24(19)29(35)39)15-21-28(38)34(17-9-7-6-8-10-17)30(40)32(21,4)25(18)16-13-22(33)26(36)23(14-16)41-5/h6-11,13-14,19-21,24-25,36H,12,15H2,1-5H3
InChIKeyUWCQUWVDUICUMK-UHFFFAOYSA-N
MW577.08 g/mol
LogP5.08
Rot. Bonds3

About 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

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 (PubChem CID 3554063) has the molecular formula C32H33ClN2O6 and a molecular weight of 577.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3554063
Molecular FormulaC32H33ClN2O6
Molecular Weight577.08 g/mol
Exact Mass576.20
IUPAC Name2-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
SMILESCOc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(Cl)c1O
InChIInChI=1S/C32H33ClN2O6/c1-31(2,3)35-27(37)19-12-11-18-20(24(19)29(35)39)15-21-28(38)34(17-9-7-6-8-10-17)30(40)32(21,4)25(18)16-13-22(33)26(36)23(14-16)41-5/h6-11,13-14,19-21,24-25,36H,12,15H2,1-5H3
InChIKeyUWCQUWVDUICUMK-UHFFFAOYSA-N
XLogP5.08
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.08
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 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 with MolForge

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Related Compounds

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5016098
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6658679
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-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 6658691
2-tert-butyl-6-(2,3-dibromo-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 4668626
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653100
2-tert-butyl-6-(3-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3356956
(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
6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656546
3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4174435
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6658591
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-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 6658722
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4053013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=CCC4C(=O)N(C(C)(C)C)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)cc(Cl)c1O.
What is the InChIKey of 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?
The InChIKey is UWCQUWVDUICUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O6/c1-31(2,3)35-27(37)19-12-11-18-20(24(19)29(35)39)15-21-28(38)34(17-9-7-6-8-10-17)30(40)32(21,4)25(18)16-13-22(33)26(36)23(14-16)41-5/h6-11,13-14,19-21,24-25,36H,12,15H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 577.08 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3554063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).