(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one

C12H14O3 — CID 102090853

IUPAC(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one
SMILESO=C1CC[C@H]([C@H](O)c2ccccc2)CO1
InChIInChI=1S/C12H14O3/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1
InChIKeyFRLPZTQFEYJCKM-CMPLNLGQSA-N
MW206.24 g/mol
LogP1.67
Rot. Bonds2

About (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one

(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one (PubChem CID 102090853) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one.

Molecular Properties

Compound Name(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one
PubChem CID102090853
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one
SMILESO=C1CC[C@H]([C@H](O)c2ccccc2)CO1
InChIInChI=1S/C12H14O3/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1
InChIKeyFRLPZTQFEYJCKM-CMPLNLGQSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one?
The IUPAC name of (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one (CID 102090853) is (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one.
What is the SMILES notation for (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one?
The canonical SMILES for (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one is O=C1CC[C@H]([C@H](O)c2ccccc2)CO1.
What is the InChIKey of (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one?
The InChIKey is FRLPZTQFEYJCKM-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H14O3/c13-11-7-6-10(8-15-11)12(14)9-4-2-1-3-5-9/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1.
What are the key properties of (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one?
(5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(S)-hydroxy(phenyl)methyl]oxan-2-one is sourced from PubChem (CID 102090853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).