1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate

C16H18O6S — CID 134304035

IUPAC1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@H](CC(=O)OC)S1
InChIInChI=1S/C16H18O6S/c1-3-11(21-14(18)10-7-5-4-6-8-10)16-22-15(19)12(23-16)9-13(17)20-2/h4-8,11-12,16H,3,9H2,1-2H3/t11?,12-,16-/m0/s1
InChIKeyXMUSMAMQYWFISC-GAKQDWLJSA-N
MW338.38 g/mol
LogP2.17
Rot. Bonds6

About 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate

1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate (PubChem CID 134304035) has the molecular formula C16H18O6S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate.

Molecular Properties

Compound Name1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate
PubChem CID134304035
Molecular FormulaC16H18O6S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate
SMILESCCC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@H](CC(=O)OC)S1
InChIInChI=1S/C16H18O6S/c1-3-11(21-14(18)10-7-5-4-6-8-10)16-22-15(19)12(23-16)9-13(17)20-2/h4-8,11-12,16H,3,9H2,1-2H3/t11?,12-,16-/m0/s1
InChIKeyXMUSMAMQYWFISC-GAKQDWLJSA-N
XLogP2.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate?
The IUPAC name of 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate (CID 134304035) is 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate.
What is the SMILES notation for 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate?
The canonical SMILES for 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate is CCC(OC(=O)c1ccccc1)[C@H]1OC(=O)[C@H](CC(=O)OC)S1.
What is the InChIKey of 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate?
The InChIKey is XMUSMAMQYWFISC-GAKQDWLJSA-N. The full InChI is InChI=1S/C16H18O6S/c1-3-11(21-14(18)10-7-5-4-6-8-10)16-22-15(19)12(23-16)9-13(17)20-2/h4-8,11-12,16H,3,9H2,1-2H3/t11?,12-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate?
1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate has a molecular weight of 338.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-oxathiolan-2-yl]propyl benzoate is sourced from PubChem (CID 134304035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).