[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate

C15H18O4S — CID 23253902

IUPAC[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C15H18O4S/c1-10(16)18-12-14(2,3)19-13(17)15(12,4)20-11-8-6-5-7-9-11/h5-9,12H,1-4H3/t12-,15-/m1/s1
InChIKeyUYBQXYHOFKXWEF-IUODEOHRSA-N
MW294.37 g/mol
LogP2.80
Rot. Bonds3

About [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate

[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate (PubChem CID 23253902) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
PubChem CID23253902
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C15H18O4S/c1-10(16)18-12-14(2,3)19-13(17)15(12,4)20-11-8-6-5-7-9-11/h5-9,12H,1-4H3/t12-,15-/m1/s1
InChIKeyUYBQXYHOFKXWEF-IUODEOHRSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate with MolForge

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Related Compounds

Diethyl ethyl(phenylthio)malonate
CID 3016383
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
S-phenyl 3-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)propanethioate
CID 101492879
tert-butyl (2S)-2-methyl-3-oxo-2-phenylsulfanylpentanoate
CID 101765806
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate (CID 23253902) is [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate is CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]1(C)Sc1ccccc1.
What is the InChIKey of [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
The InChIKey is UYBQXYHOFKXWEF-IUODEOHRSA-N. The full InChI is InChI=1S/C15H18O4S/c1-10(16)18-12-14(2,3)19-13(17)15(12,4)20-11-8-6-5-7-9-11/h5-9,12H,1-4H3/t12-,15-/m1/s1.
What are the key properties of [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate?
[(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate has a molecular weight of 294.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2,2,4-trimethyl-5-oxo-4-phenylsulfanyloxolan-3-yl] acetate is sourced from PubChem (CID 23253902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).