(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one

C15H18O3 — CID 14667665

IUPAC(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C15H18O3/c1-2-12-8-14(18-15(16)9-12)11-17-10-13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2/t12-,14+/m0/s1
InChIKeyPLWQAJVBVYOAFO-GXTWGEPZSA-N
MW246.31 g/mol
LogP2.71
Rot. Bonds5

About (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one

(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one (PubChem CID 14667665) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
PubChem CID14667665
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
SMILESC=C[C@@H]1CC(=O)O[C@@H](COCc2ccccc2)C1
InChIInChI=1S/C15H18O3/c1-2-12-8-14(18-15(16)9-12)11-17-10-13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2/t12-,14+/m0/s1
InChIKeyPLWQAJVBVYOAFO-GXTWGEPZSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
5-(phenylmethoxymethyl)-3-prop-2-enyloxolane-2-thione
CID 14373651
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(2R)-4-chloro-5-fluoro-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 101027605
(2R)-4-phenyl-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 14667648
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
CID 15893535
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
(2S,6S)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 11622905

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one?
The IUPAC name of (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one (CID 14667665) is (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one.
What is the SMILES notation for (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one?
The canonical SMILES for (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one is C=C[C@@H]1CC(=O)O[C@@H](COCc2ccccc2)C1.
What is the InChIKey of (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one?
The InChIKey is PLWQAJVBVYOAFO-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-12-8-14(18-15(16)9-12)11-17-10-13-6-4-3-5-7-13/h2-7,12,14H,1,8-11H2/t12-,14+/m0/s1.
What are the key properties of (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one?
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one is sourced from PubChem (CID 14667665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).