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

C29H29NO5 — CID 6663886

IUPAC(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
InChIInChI=1S/C29H29NO5/c1-15-12-23(32)26-22(27(15)33)14-21-19(24(26)16-6-5-9-18(31)13-16)10-11-20-25(21)29(35)30(28(20)34)17-7-3-2-4-8-17/h5-6,9-10,12-13,17,20-21,24-25,31H,2-4,7-8,11,14H2,1H3/t20-,21+,24-,25-/m0/s1
InChIKeyRBYQMKDTKFGZLZ-JQOLTRQRSA-N
MW471.55 g/mol
LogP4.15
Rot. Bonds2

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

(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663886) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6663886
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
InChIInChI=1S/C29H29NO5/c1-15-12-23(32)26-22(27(15)33)14-21-19(24(26)16-6-5-9-18(31)13-16)10-11-20-25(21)29(35)30(28(20)34)17-7-3-2-4-8-17/h5-6,9-10,12-13,17,20-21,24-25,31H,2-4,7-8,11,14H2,1H3/t20-,21+,24-,25-/m0/s1
InChIKeyRBYQMKDTKFGZLZ-JQOLTRQRSA-N
XLogP4.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.15
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-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4604286
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663905
(3aS,6R,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663887
2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4653909
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663880
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663903
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4547418
6-(3-fluoro-4-hydroxyphenyl)-2-hydroxy-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5081450
(3aS,6R,11aS,11bR)-9-bromo-2-cyclohexyl-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661834
2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4180433
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663886) is (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is RBYQMKDTKFGZLZ-JQOLTRQRSA-N. The full InChI is InChI=1S/C29H29NO5/c1-15-12-23(32)26-22(27(15)33)14-21-19(24(26)16-6-5-9-18(31)13-16)10-11-20-25(21)29(35)30(28(20)34)17-7-3-2-4-8-17/h5-6,9-10,12-13,17,20-21,24-25,31H,2-4,7-8,11,14H2,1H3/t20-,21+,24-,25-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 471.55 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-cyclohexyl-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).