[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate

C15H18O6 — CID 16743876

IUPAC[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCC(=O)O[C@@H]1OCCC[C@H]1OC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O6/c1-10(16)20-15-12(8-5-9-19-15)21-14(18)13(17)11-6-3-2-4-7-11/h2-4,6-7,12-13,15,17H,5,8-9H2,1H3/t12-,13+,15+/m1/s1
InChIKeyGMPUZWACKZPUAJ-IPYPFGDCSA-N
MW294.30 g/mol
LogP1.33
Rot. Bonds4

About [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate

[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 16743876) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID16743876
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate
SMILESCC(=O)O[C@@H]1OCCC[C@H]1OC(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H18O6/c1-10(16)20-15-12(8-5-9-19-15)21-14(18)13(17)11-6-3-2-4-7-11/h2-4,6-7,12-13,15,17H,5,8-9H2,1H3/t12-,13+,15+/m1/s1
InChIKeyGMPUZWACKZPUAJ-IPYPFGDCSA-N
XLogP1.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
Ethyl mandelate
CID 13050
Benzoyl-I2-d-glucoside
CID 12314096
(+-)-Methyl mandelate
CID 78066
Isoamyl mandelate
CID 95396
methyl (2S)-2-hydroxy-2-phenylacetate
CID 643570
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[acetyloxy-[(5S,6S)-6-acetyloxy-5-hydroxycyclohexa-1,3-dien-1-yl]methyl] benzoate
CID 137637549
(2S)-2-ethoxy-3-(4-(3-hydroxy-3-phenylpropyl)phenyl)propanoic acid
CID 25107241
Hexyl alpha-hydroxybenzeneacetate
CID 21565

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate (CID 16743876) is [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate is CC(=O)O[C@@H]1OCCC[C@H]1OC(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is GMPUZWACKZPUAJ-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H18O6/c1-10(16)20-15-12(8-5-9-19-15)21-14(18)13(17)11-6-3-2-4-7-11/h2-4,6-7,12-13,15,17H,5,8-9H2,1H3/t12-,13+,15+/m1/s1.
What are the key properties of [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate?
[(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 294.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetyloxyoxan-3-yl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 16743876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).