(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one

C12H14O4S — CID 139091581

IUPAC(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@](C)([S@](=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C12H14O4S/c1-8-10(13)12(2,11(14)16-8)17(15)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3/t8-,10+,12+,17+/m0/s1
InChIKeyGRMLLLPOJVKZDI-MCDDECTESA-N
MW254.31 g/mol
LogP0.86
Rot. Bonds2

About (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one

(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one (PubChem CID 139091581) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one
PubChem CID139091581
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one
SMILESC[C@@H]1OC(=O)[C@](C)([S@](=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C12H14O4S/c1-8-10(13)12(2,11(14)16-8)17(15)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3/t8-,10+,12+,17+/m0/s1
InChIKeyGRMLLLPOJVKZDI-MCDDECTESA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one with MolForge

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Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-propan-2-yloxolan-2-one
CID 46930653
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
3-(Hydroxymethyl)-3-phenylsulfanyloxolan-2-one
CID 13902455
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
CID 11265289
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
Ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
CID 15618216
Ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 15618217

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one (CID 139091581) is (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one is C[C@@H]1OC(=O)[C@](C)([S@](=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one?
The InChIKey is GRMLLLPOJVKZDI-MCDDECTESA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-10(13)12(2,11(14)16-8)17(15)9-6-4-3-5-7-9/h3-8,10,13H,1-2H3/t8-,10+,12+,17+/m0/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one?
(3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one has a molecular weight of 254.31 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-3,5-dimethyl-3-[(R)-phenylsulfinyl]oxolan-2-one is sourced from PubChem (CID 139091581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).