[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate

C13H16O4S — CID 11161502

IUPAC[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
SMILESCCO[C@H]1CS[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O4S/c1-2-15-11-9-18-12(17-11)8-16-13(14)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyHKCZGPSAMRMJLZ-NEPJUHHUSA-N
MW268.33 g/mol
LogP2.30
Rot. Bonds5

About [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate

[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate (PubChem CID 11161502) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
PubChem CID11161502
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
SMILESCCO[C@H]1CS[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C13H16O4S/c1-2-15-11-9-18-12(17-11)8-16-13(14)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyHKCZGPSAMRMJLZ-NEPJUHHUSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethoxyoxolan-3-yl)methyl benzoate
CID 11149370
[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
CID 131847754
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
CID 59855677
[(2S,3S,5R)-3-(diethoxyphosphorylmethyl)-5-ethoxyoxolan-2-yl]methyl benzoate
CID 15835070
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
CID 12897407
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
CID 158970570
CID 158970570
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate (CID 11161502) is [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate is CCO[C@H]1CS[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate?
The InChIKey is HKCZGPSAMRMJLZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-15-11-9-18-12(17-11)8-16-13(14)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate?
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate has a molecular weight of 268.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate is sourced from PubChem (CID 11161502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).