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

C18H23NO3S — CID 101073211

IUPAC(3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3/C=C\CCC(=O)C[C@@]3(C)C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15-5-3-4-6-16(20)11-18(15,2)13-19/h3,5,7-10,15H,4,6,11-13H2,1-2H3/b5-3-/t15-,18+/m1/s1
InChIKeyJTOYXZCONFBTJD-JKNDFLROSA-N
MW333.45 g/mol
LogP2.93
Rot. Bonds2

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

(3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one (PubChem CID 101073211) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one
PubChem CID101073211
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3/C=C\CCC(=O)C[C@@]3(C)C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15-5-3-4-6-16(20)11-18(15,2)13-19/h3,5,7-10,15H,4,6,11-13H2,1-2H3/b5-3-/t15-,18+/m1/s1
InChIKeyJTOYXZCONFBTJD-JKNDFLROSA-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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Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one?
The IUPAC name of (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one (CID 101073211) is (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one?
The canonical SMILES for (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@H]3/C=C\CCC(=O)C[C@@]3(C)C2)cc1.
What is the InChIKey of (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one?
The InChIKey is JTOYXZCONFBTJD-JKNDFLROSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15-5-3-4-6-16(20)11-18(15,2)13-19/h3,5,7-10,15H,4,6,11-13H2,1-2H3/b5-3-/t15-,18+/m1/s1.
What are the key properties of (3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one?
(3aR,8Z,9aS)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-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)-3a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,6,7,9a-hexahydrocycloocta[c]pyrrol-5-one is sourced from PubChem (CID 101073211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).