2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid

C15H16O6S — CID 122692940

IUPAC2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid
SMILESCC[C@H](OC(=O)c1ccccc1)C1OC(=O)[C@H](CC(=O)O)S1
InChIInChI=1S/C15H16O6S/c1-2-10(20-13(18)9-6-4-3-5-7-9)15-21-14(19)11(22-15)8-12(16)17/h3-7,10-11,15H,2,8H2,1H3,(H,16,17)/t10-,11-,15?/m0/s1
InChIKeySQKOLYBGPJDPBD-AKABHXMESA-N
MW324.35 g/mol
LogP2.08
Rot. Bonds6

About 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid

2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid (PubChem CID 122692940) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid
PubChem CID122692940
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid
SMILESCC[C@H](OC(=O)c1ccccc1)C1OC(=O)[C@H](CC(=O)O)S1
InChIInChI=1S/C15H16O6S/c1-2-10(20-13(18)9-6-4-3-5-7-9)15-21-14(19)11(22-15)8-12(16)17/h3-7,10-11,15H,2,8H2,1H3,(H,16,17)/t10-,11-,15?/m0/s1
InChIKeySQKOLYBGPJDPBD-AKABHXMESA-N
XLogP2.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid with MolForge

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Related Compounds

1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate
CID 134304035
1-aminopropyl benzoate;copper
CID 70588917
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
1,2-dihydroxybutyl benzoate
CID 140652937
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1-hydroxypentan-3-yl benzoate
CID 66896563
(1-benzoyloxy-6-ethyl-3,5-dihydroxy-2-methyloctyl) benzoate
CID 164884937

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid (CID 122692940) is 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid is CC[C@H](OC(=O)c1ccccc1)C1OC(=O)[C@H](CC(=O)O)S1.
What is the InChIKey of 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid?
The InChIKey is SQKOLYBGPJDPBD-AKABHXMESA-N. The full InChI is InChI=1S/C15H16O6S/c1-2-10(20-13(18)9-6-4-3-5-7-9)15-21-14(19)11(22-15)8-12(16)17/h3-7,10-11,15H,2,8H2,1H3,(H,16,17)/t10-,11-,15?/m0/s1.
What are the key properties of 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid?
2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid has a molecular weight of 324.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[(1S)-1-benzoyloxypropyl]-5-oxo-1,3-oxathiolan-4-yl]acetic acid is sourced from PubChem (CID 122692940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).