(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one

C13H14O3 — CID 125486133

IUPAC(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one
SMILESC[C@H](c1ccccc1)[C@@H]1O[C@H](O)C=CC1=O
InChIInChI=1S/C13H14O3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16-13/h2-9,12-13,15H,1H3/t9-,12+,13+/m1/s1
InChIKeyOFSPVQVCKZIIPZ-ICCXJUOJSA-N
MW218.25 g/mol
LogP1.63
Rot. Bonds2

About (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one

(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one (PubChem CID 125486133) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one
PubChem CID125486133
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one
SMILESC[C@H](c1ccccc1)[C@@H]1O[C@H](O)C=CC1=O
InChIInChI=1S/C13H14O3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16-13/h2-9,12-13,15H,1H3/t9-,12+,13+/m1/s1
InChIKeyOFSPVQVCKZIIPZ-ICCXJUOJSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-6-phenyl-2H-pyran-5-one
CID 10535669
2-hydroxy-6-(3-methyloxiran-2-yl)-2H-pyran-5-one
CID 15237092
2-benzhydryl-6-hydroxy-6-methylpyran-3-one
CID 117066444
(4S,5R)-4-hydroxy-5-phenylcyclopent-2-en-1-one
CID 170551049
(2S)-2-(1-phenylethyl)-3,4-dihydro-2H-pyran-4-ol
CID 15423628
3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
CID 12063901
acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847
(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636517
3-(1-phenylethyl)azetidine-1-carbaldehyde
CID 175161452
4-(1-phenylethyl)cyclopentane-1,3-dione
CID 58697779
(2R,3S)-2-[(1R,2R)-2-fluoro-1-hydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one
CID 72705497
(1S)-1-phenylethanol
CID 157125626

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one?
The IUPAC name of (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one (CID 125486133) is (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one.
What is the SMILES notation for (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one?
The canonical SMILES for (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one is C[C@H](c1ccccc1)[C@@H]1O[C@H](O)C=CC1=O.
What is the InChIKey of (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one?
The InChIKey is OFSPVQVCKZIIPZ-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16-13/h2-9,12-13,15H,1H3/t9-,12+,13+/m1/s1.
What are the key properties of (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one?
(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one has a molecular weight of 218.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one is sourced from PubChem (CID 125486133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).