2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone

C13H16O5 — CID 57066081

IUPAC2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone
SMILESO=C(Cc1ccccc1)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O5/c14-9(6-8-4-2-1-3-5-8)13-12(17)11(16)10(15)7-18-13/h1-5,10-13,15-17H,6-7H2/t10-,11+,12-,13+/m0/s1
InChIKeyUTPQMJJGDDEPSO-QNWHQSFQSA-N
MW252.27 g/mol
LogP-0.72
Rot. Bonds3

About 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone

2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone (PubChem CID 57066081) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone
PubChem CID57066081
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone
SMILESO=C(Cc1ccccc1)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16O5/c14-9(6-8-4-2-1-3-5-8)13-12(17)11(16)10(15)7-18-13/h1-5,10-13,15-17H,6-7H2/t10-,11+,12-,13+/m0/s1
InChIKeyUTPQMJJGDDEPSO-QNWHQSFQSA-N
XLogP-0.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone (CID 57066081) is 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone is O=C(Cc1ccccc1)[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone?
The InChIKey is UTPQMJJGDDEPSO-QNWHQSFQSA-N. The full InChI is InChI=1S/C13H16O5/c14-9(6-8-4-2-1-3-5-8)13-12(17)11(16)10(15)7-18-13/h1-5,10-13,15-17H,6-7H2/t10-,11+,12-,13+/m0/s1.
What are the key properties of 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone?
2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone has a molecular weight of 252.27 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]ethanone is sourced from PubChem (CID 57066081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).