(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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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).