[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate

C16H18O7 — CID 10969308

IUPAC[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C16H18O7/c1-10(17)21-14-8-13(23-16(14)22-11(2)18)9-20-15(19)12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyDPLPHOLDKAGPOZ-SQWLQELKSA-N
MW322.31 g/mol
LogP1.45
Rot. Bonds5

About [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate

[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate (PubChem CID 10969308) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate
PubChem CID10969308
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C16H18O7/c1-10(17)21-14-8-13(23-16(14)22-11(2)18)9-20-15(19)12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14+,16+/m0/s1
InChIKeyDPLPHOLDKAGPOZ-SQWLQELKSA-N
XLogP1.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.45
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 [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate (CID 10969308) is [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate is CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is DPLPHOLDKAGPOZ-SQWLQELKSA-N. The full InChI is InChI=1S/C16H18O7/c1-10(17)21-14-8-13(23-16(14)22-11(2)18)9-20-15(19)12-6-4-3-5-7-12/h3-7,13-14,16H,8-9H2,1-2H3/t13-,14+,16+/m0/s1.
What are the key properties of [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate?
[(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 322.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4,5-diacetyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10969308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).