5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one

C25H33NO2S — CID 166131813

IUPAC5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
SMILESCc1ccc(S(=O)N2CC3=C4CCC5(C)CC(=O)CCC5C4CCC3(C)C2)cc1
InChIInChI=1S/C25H33NO2S/c1-17-4-7-19(8-5-17)29(28)26-15-23-21-10-12-24(2)14-18(27)6-9-22(24)20(21)11-13-25(23,3)16-26/h4-5,7-8,20,22H,6,9-16H2,1-3H3
InChIKeyUIKXQSUCCAMMGA-UHFFFAOYSA-N
MW411.61 g/mol
LogP5.22
Rot. Bonds2

About 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one

5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one (PubChem CID 166131813) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one.

Molecular Properties

Compound Name5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
PubChem CID166131813
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one
SMILESCc1ccc(S(=O)N2CC3=C4CCC5(C)CC(=O)CCC5C4CCC3(C)C2)cc1
InChIInChI=1S/C25H33NO2S/c1-17-4-7-19(8-5-17)29(28)26-15-23-21-10-12-24(2)14-18(27)6-9-22(24)20(21)11-13-25(23,3)16-26/h4-5,7-8,20,22H,6,9-16H2,1-3H3
InChIKeyUIKXQSUCCAMMGA-UHFFFAOYSA-N
XLogP5.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one?
The IUPAC name of 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one (CID 166131813) is 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one.
What is the SMILES notation for 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one?
The canonical SMILES for 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one is Cc1ccc(S(=O)N2CC3=C4CCC5(C)CC(=O)CCC5C4CCC3(C)C2)cc1.
What is the InChIKey of 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one?
The InChIKey is UIKXQSUCCAMMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-17-4-7-19(8-5-17)29(28)26-15-23-21-10-12-24(2)14-18(27)6-9-22(24)20(21)11-13-25(23,3)16-26/h4-5,7-8,20,22H,6,9-16H2,1-3H3.
What are the key properties of 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one?
5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one has a molecular weight of 411.61 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,11a-dimethyl-2-(4-methylphenyl)sulfinyl-3,4,5,6,8,9,9a,9b,10,11-decahydro-1H-naphtho[2,1-e]isoindol-7-one is sourced from PubChem (CID 166131813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).