(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol

C17H23NO3S — CID 11681323

IUPAC(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-17,19H,2,8-10H2,1,3H3/t13-,15+,16-,17-/m0/s1
InChIKeyZSWFTTXHQUXGFK-ORQFMDKSSA-N
MW321.44 g/mol
LogP2.19
Rot. Bonds2

About (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol

(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol (PubChem CID 11681323) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol.

Molecular Properties

Compound Name(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol
PubChem CID11681323
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-17,19H,2,8-10H2,1,3H3/t13-,15+,16-,17-/m0/s1
InChIKeyZSWFTTXHQUXGFK-ORQFMDKSSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol with MolForge

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Related Compounds

(4aS,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 11681285
7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,4a,5,7,7a-hexahydrocyclopenta[c]pyridin-6-one
CID 72974995
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
3-[(4-fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol?
The IUPAC name of (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol (CID 11681323) is (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol.
What is the SMILES notation for (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol?
The canonical SMILES for (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]2[C@H](C)[C@@H](O)C[C@H]12.
What is the InChIKey of (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol?
The InChIKey is ZSWFTTXHQUXGFK-ORQFMDKSSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)22(20,21)18-9-12(2)15-8-17(19)13(3)16(15)10-18/h4-7,13,15-17,19H,2,8-10H2,1,3H3/t13-,15+,16-,17-/m0/s1.
What are the key properties of (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol?
(4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol has a molecular weight of 321.44 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7S,7aR)-7-methyl-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-ol is sourced from PubChem (CID 11681323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).