[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate

C18H24O6S — CID 10948605

IUPAC[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C18H24O6S/c1-13(19)24-18(3)10-9-14(11-16(18)20)17(2,21)12-25(22,23)15-7-5-4-6-8-15/h4-8,14,21H,9-12H2,1-3H3/t14-,17+,18-/m1/s1
InChIKeySCNVFIIKYMZQRQ-FHLIZLRMSA-N
MW368.45 g/mol
LogP1.90
Rot. Bonds5

About [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate

[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate (PubChem CID 10948605) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate
PubChem CID10948605
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Name[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C18H24O6S/c1-13(19)24-18(3)10-9-14(11-16(18)20)17(2,21)12-25(22,23)15-7-5-4-6-8-15/h4-8,14,21H,9-12H2,1-3H3/t14-,17+,18-/m1/s1
InChIKeySCNVFIIKYMZQRQ-FHLIZLRMSA-N
XLogP1.90
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate with MolForge

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Related Compounds

[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate
CID 10904731
1-(benzenesulfonyl)-2-methylpropan-2-ol;benzoic acid
CID 71349270
3-(benzenesulfonyl)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]propanamide
CID 94909077
[(1R,4R,5R,8R)-8-acetyl-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-1-yl] acetate
CID 87961107
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
N-(2-cyclopropyl-2-hydroxypropyl)benzenesulfonamide
CID 90499346
cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
CID 101163519
2-acetamido-3-(benzenesulfonyl)-N-tert-butyl-2-methylpropanamide
CID 25181142
(2S)-1-(4-bromophenyl)sulfonyl-2-phenylpropan-2-ol
CID 1471130
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
tert-butyl 8-(benzenesulfonylmethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 165069048
tert-butyl (5R)-5-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10834634

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate?
The IUPAC name of [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate (CID 10948605) is [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate.
What is the SMILES notation for [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate?
The canonical SMILES for [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate is CC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate?
The InChIKey is SCNVFIIKYMZQRQ-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H24O6S/c1-13(19)24-18(3)10-9-14(11-16(18)20)17(2,21)12-25(22,23)15-7-5-4-6-8-15/h4-8,14,21H,9-12H2,1-3H3/t14-,17+,18-/m1/s1.
What are the key properties of [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate?
[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate has a molecular weight of 368.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate is sourced from PubChem (CID 10948605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).