(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one

C13H16O5 — CID 46837311

IUPAC(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C13H16O5/c14-10-7-6-9(18-10)12(16)13(17)11(15)8-4-2-1-3-5-8/h1-5,9,11-13,15-17H,6-7H2/t9-,11+,12+,13+/m0/s1
InChIKeyNFDZRAHFKPMWRE-WKSBVSIWSA-N
MW252.27 g/mol
LogP0.15
Rot. Bonds4

About (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one

(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one (PubChem CID 46837311) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
PubChem CID46837311
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1
InChIInChI=1S/C13H16O5/c14-10-7-6-9(18-10)12(16)13(17)11(15)8-4-2-1-3-5-8/h1-5,9,11-13,15-17H,6-7H2/t9-,11+,12+,13+/m0/s1
InChIKeyNFDZRAHFKPMWRE-WKSBVSIWSA-N
XLogP0.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one (CID 46837311) is (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one is O=C1CC[C@@H]([C@@H](O)[C@H](O)[C@H](O)c2ccccc2)O1.
What is the InChIKey of (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
The InChIKey is NFDZRAHFKPMWRE-WKSBVSIWSA-N. The full InChI is InChI=1S/C13H16O5/c14-10-7-6-9(18-10)12(16)13(17)11(15)8-4-2-1-3-5-8/h1-5,9,11-13,15-17H,6-7H2/t9-,11+,12+,13+/m0/s1.
What are the key properties of (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one?
(5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one has a molecular weight of 252.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one is sourced from PubChem (CID 46837311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).