(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one

C13H16O3 — CID 13297258

IUPAC(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC[C@H]1CC(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10-7-13(14)16-12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyCVTQCTSIZQZZOJ-CMPLNLGQSA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds4

About (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one

(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 13297258) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID13297258
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC[C@H]1CC(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10-7-13(14)16-12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyCVTQCTSIZQZZOJ-CMPLNLGQSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one (CID 13297258) is (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one is C[C@H]1CC(=O)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is CVTQCTSIZQZZOJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-7-13(14)16-12(10)9-15-8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one?
(4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 13297258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).