6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H23NO5 — CID 5045964

IUPAC6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2O)C1=O
InChIInChI=1S/C29H23NO5/c1-15-13-23(32)26-21(27(15)33)14-20-17(24(26)18-9-5-6-10-22(18)31)11-12-19-25(20)29(35)30(28(19)34)16-7-3-2-4-8-16/h2-11,13,19-20,24-25,31H,12,14H2,1H3
InChIKeyHTWDSEGOIDYQCY-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.03
Rot. Bonds2

About 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5045964) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID5045964
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2O)C1=O
InChIInChI=1S/C29H23NO5/c1-15-13-23(32)26-21(27(15)33)14-20-17(24(26)18-9-5-6-10-22(18)31)11-12-19-25(20)29(35)30(28(19)34)16-7-3-2-4-8-16/h2-11,13,19-20,24-25,31H,12,14H2,1H3
InChIKeyHTWDSEGOIDYQCY-UHFFFAOYSA-N
XLogP4.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5092456
(3aS,6R,11aS,11bR)-6-(3-fluoro-2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663349
(3aS,6S,11aS,11bR)-6-(4-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663957
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
(3aS,6R,11aS,11bR)-6-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663584
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664261
(3aS,6R,11aS,11bR)-6-(2-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663308
2-(4-benzoylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3425585
2-hydroxy-4-[6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4607236
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(4-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664093
(3aS,6R,11aS,11bR)-2-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664611
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664619

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5045964) is 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(CC3C(=CCC4C(=O)N(c5ccccc5)C(=O)C43)C2c2ccccc2O)C1=O.
What is the InChIKey of 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is HTWDSEGOIDYQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5/c1-15-13-23(32)26-21(27(15)33)14-20-17(24(26)18-9-5-6-10-22(18)31)11-12-19-25(20)29(35)30(28(19)34)16-7-3-2-4-8-16/h2-11,13,19-20,24-25,31H,12,14H2,1H3.
What are the key properties of 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 465.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5045964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).