6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C40H33NO6S — CID 5099331

IUPAC6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)c(O)c1
InChIInChI=1S/C40H33NO6S/c1-47-25-14-15-28(33(42)19-25)36-27-16-17-29-35(39(46)41(38(29)45)22-26-13-8-18-48-26)31(27)20-32-37(44)30(23-9-4-2-5-10-23)21-34(43)40(32,36)24-11-6-3-7-12-24/h2-16,18-19,21,29,31-32,35-36,42H,17,20,22H2,1H3
InChIKeyWLGISAIZCQRFAI-UHFFFAOYSA-N
MW655.77 g/mol
LogP6.49
Rot. Bonds6

About 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5099331) has the molecular formula C40H33NO6S and a molecular weight of 655.77 g/mol. Its IUPAC name is 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5099331
Molecular FormulaC40H33NO6S
Molecular Weight655.77 g/mol
Exact Mass655.20
IUPAC Name6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)c(O)c1
InChIInChI=1S/C40H33NO6S/c1-47-25-14-15-28(33(42)19-25)36-27-16-17-29-35(39(46)41(38(29)45)22-26-13-8-18-48-26)31(27)20-32-37(44)30(23-9-4-2-5-10-23)21-34(43)40(32,36)24-11-6-3-7-12-24/h2-16,18-19,21,29,31-32,35-36,42H,17,20,22H2,1H3
InChIKeyWLGISAIZCQRFAI-UHFFFAOYSA-N
XLogP6.49
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

6-(2-hydroxy-3-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670331
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660878
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 6660427
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661486
2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3474195
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660441
2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4129074
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661180
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660815
3-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 3555821
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660576

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5099331) is 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)c(O)c1.
What is the InChIKey of 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is WLGISAIZCQRFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO6S/c1-47-25-14-15-28(33(42)19-25)36-27-16-17-29-35(39(46)41(38(29)45)22-26-13-8-18-48-26)31(27)20-32-37(44)30(23-9-4-2-5-10-23)21-34(43)40(32,36)24-11-6-3-7-12-24/h2-16,18-19,21,29,31-32,35-36,42H,17,20,22H2,1H3.
What are the key properties of 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 655.77 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).