(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one

C17H24O4S — CID 12037359

IUPAC(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one
SMILESCC[C@@H]1CC(=O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyBJXJVLRSLCQYIM-VBQJREDUSA-N
MW324.44 g/mol
LogP2.53
Rot. Bonds4

About (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one

(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one (PubChem CID 12037359) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one
PubChem CID12037359
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one
SMILESCC[C@@H]1CC(=O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyBJXJVLRSLCQYIM-VBQJREDUSA-N
XLogP2.53
TPSA71.44 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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one?
The IUPAC name of (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one (CID 12037359) is (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one.
What is the SMILES notation for (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one?
The canonical SMILES for (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one is CC[C@@H]1CC(=O)C[C@H](C)[C@@]1(O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one?
The InChIKey is BJXJVLRSLCQYIM-VBQJREDUSA-N. The full InChI is InChI=1S/C17H24O4S/c1-4-14-10-15(18)9-13(3)17(14,19)11-22(20,21)16-7-5-12(2)6-8-16/h5-8,13-14,19H,4,9-11H2,1-3H3/t13-,14+,17-/m0/s1.
What are the key properties of (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one?
(3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one has a molecular weight of 324.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-ethyl-4-hydroxy-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-one is sourced from PubChem (CID 12037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).