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

C18H23NO3S — CID 101073210

IUPAC(3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@]3(C)C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-12-15-11-16(20)5-3-4-10-18(15,2)13-19/h4,6-10,15H,3,5,11-13H2,1-2H3/b10-4-/t15-,18+/m0/s1
InChIKeyMRIQXKNIBQUVGM-WQJWIHSUSA-N
MW333.45 g/mol
LogP2.93
Rot. Bonds2

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

(3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one (PubChem CID 101073210) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one
PubChem CID101073210
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@]3(C)C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-12-15-11-16(20)5-3-4-10-18(15,2)13-19/h4,6-10,15H,3,5,11-13H2,1-2H3/b10-4-/t15-,18+/m0/s1
InChIKeyMRIQXKNIBQUVGM-WQJWIHSUSA-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'}

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Related Compounds

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CID 11022665
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(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one?
The IUPAC name of (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one (CID 101073210) is (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one?
The canonical SMILES for (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@]3(C)C2)cc1.
What is the InChIKey of (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one?
The InChIKey is MRIQXKNIBQUVGM-WQJWIHSUSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-12-15-11-16(20)5-3-4-10-18(15,2)13-19/h4,6-10,15H,3,5,11-13H2,1-2H3/b10-4-/t15-,18+/m0/s1.
What are the key properties of (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one?
(3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[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 (3aR,8Z,9aS)-9a-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydrocycloocta[c]pyrrol-5-one is sourced from PubChem (CID 101073210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).