[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate

C18H26O6S — CID 10904731

IUPAC[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H26O6S/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/h4-8,14,16,20-21H,9-12H2,1-3H3/t14-,16-,17+,18-/m1/s1
InChIKeySVHHADUNPCAAAA-NRSFXHEJSA-N
MW370.47 g/mol
LogP1.69
Rot. Bonds5

About [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate

[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate (PubChem CID 10904731) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate
PubChem CID10904731
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C18H26O6S/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/h4-8,14,16,20-21H,9-12H2,1-3H3/t14-,16-,17+,18-/m1/s1
InChIKeySVHHADUNPCAAAA-NRSFXHEJSA-N
XLogP1.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-1-methyl-2-oxocyclohexyl] acetate
CID 10948605
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
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
(4-methoxy-1,2-dimethylcyclopentyl)methylsulfonylbenzene
CID 10802875
N-(2-cyclopropyl-2-hydroxypropyl)benzenesulfonamide
CID 90499346
3-(benzenesulfonyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)propanamide
CID 114631237
1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol
CID 70659341
[(1S,5S)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 101167791
2-acetamido-3-(benzenesulfonyl)-N-tert-butyl-2-methylpropanamide
CID 25181142

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate (CID 10904731) is [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate is CC(=O)O[C@]1(C)CC[C@@H]([C@@](C)(O)CS(=O)(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate?
The InChIKey is SVHHADUNPCAAAA-NRSFXHEJSA-N. The full InChI is InChI=1S/C18H26O6S/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/h4-8,14,16,20-21H,9-12H2,1-3H3/t14-,16-,17+,18-/m1/s1.
What are the key properties of [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate?
[(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate has a molecular weight of 370.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-4-[(2R)-1-(benzenesulfonyl)-2-hydroxypropan-2-yl]-2-hydroxy-1-methylcyclohexyl] acetate is sourced from PubChem (CID 10904731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).