(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one

C18H23NO3S — CID 139117955

IUPAC(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
SMILESC/C1=C/CCC(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C18H23NO3S/c1-13-6-8-17(9-7-13)23(21,22)19-11-15-10-16(20)5-3-4-14(2)18(15)12-19/h4,6-9,15,18H,3,5,10-12H2,1-2H3/b14-4-/t15-,18-/m1/s1
InChIKeyGYCKZVYEQJMNAE-YPHGIUPASA-N
MW333.45 g/mol
LogP2.93
Rot. Bonds2

About (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one

(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one (PubChem CID 139117955) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
PubChem CID139117955
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
SMILESC/C1=C/CCC(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C18H23NO3S/c1-13-6-8-17(9-7-13)23(21,22)19-11-15-10-16(20)5-3-4-14(2)18(15)12-19/h4,6-9,15,18H,3,5,10-12H2,1-2H3/b14-4-/t15-,18-/m1/s1
InChIKeyGYCKZVYEQJMNAE-YPHGIUPASA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The IUPAC name of (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one (CID 139117955) is (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one.
What is the SMILES notation for (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The canonical SMILES for (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one is C/C1=C/CCC(=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The InChIKey is GYCKZVYEQJMNAE-YPHGIUPASA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13-6-8-17(9-7-13)23(21,22)19-11-15-10-16(20)5-3-4-14(2)18(15)12-19/h4,6-9,15,18H,3,5,10-12H2,1-2H3/b14-4-/t15-,18-/m1/s1.
What are the key properties of (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
(3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one has a molecular weight of 333.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8Z,9aS)-9-methyl-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one is sourced from PubChem (CID 139117955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).