(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol

C17H24O4S — CID 11652739

IUPAC(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol
SMILESCC[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)OC12CCCCC2
InChIInChI=1S/C17H24O4S/c1-3-15(18)17(16(21-17)11-5-4-6-12-16)22(19,20)14-9-7-13(2)8-10-14/h7-10,15,18H,3-6,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyZQGJUOVNQGFUGT-WBVHZDCISA-N
MW324.44 g/mol
LogP2.97
Rot. Bonds4

About (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol

(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol (PubChem CID 11652739) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol
PubChem CID11652739
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol
SMILESCC[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)OC12CCCCC2
InChIInChI=1S/C17H24O4S/c1-3-15(18)17(16(21-17)11-5-4-6-12-16)22(19,20)14-9-7-13(2)8-10-14/h7-10,15,18H,3-6,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyZQGJUOVNQGFUGT-WBVHZDCISA-N
XLogP2.97
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
1-(4-methylphenyl)sulfonothioylbutan-2-ol
CID 90470795
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
(3S,4S)-2-methyl-3-[(4-methylphenyl)sulfonylmethyl]hexane-2,4-diol
CID 131849424
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
3-[(1S,6R)-6-(4-methylphenyl)sulfonyl-1-bicyclo[4.1.0]heptanyl]propan-1-ol
CID 15045890
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol?
The IUPAC name of (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol (CID 11652739) is (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol.
What is the SMILES notation for (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol?
The canonical SMILES for (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol is CC[C@@H](O)[C@@]1(S(=O)(=O)c2ccc(C)cc2)OC12CCCCC2.
What is the InChIKey of (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol?
The InChIKey is ZQGJUOVNQGFUGT-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-15(18)17(16(21-17)11-5-4-6-12-16)22(19,20)14-9-7-13(2)8-10-14/h7-10,15,18H,3-6,11-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol?
(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol has a molecular weight of 324.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol is sourced from PubChem (CID 11652739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).