(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one

C15H18O3 — CID 101034778

IUPAC(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
SMILESCC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C15H18O3/c1-11(16)13-8-10-15(17)18-14(13)9-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyCFSAVDOYTSUFBM-KBPBESRZSA-N
MW246.31 g/mol
LogP2.53
Rot. Bonds4

About (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one

(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one (PubChem CID 101034778) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
PubChem CID101034778
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
SMILESCC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C15H18O3/c1-11(16)13-8-10-15(17)18-14(13)9-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyCFSAVDOYTSUFBM-KBPBESRZSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
CID 102090855
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
amino (2S)-2-(2-phenylethyl)oxolane-3-carboxylate
CID 91512790
5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
CID 102259695
5-phenylmethoxyoxolan-2-one
CID 67674906
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
4-(2-phenylethyl)cyclohexan-1-one
CID 18980498
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]oxolan-2-one
CID 10867470
N-[2-(2-phenylethyl)oxan-4-yl]acetamide
CID 102519747
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one?
The IUPAC name of (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one (CID 101034778) is (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one.
What is the SMILES notation for (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one?
The canonical SMILES for (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one is CC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1.
What is the InChIKey of (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one?
The InChIKey is CFSAVDOYTSUFBM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(16)13-8-10-15(17)18-14(13)9-7-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one?
(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one is sourced from PubChem (CID 101034778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).