[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate

C17H22O4 — CID 11335263

IUPAC[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
SMILESC=C1CC(OC(C)=O)O[C@@H](CCOCc2ccccc2)C1
InChIInChI=1S/C17H22O4/c1-13-10-16(21-17(11-13)20-14(2)18)8-9-19-12-15-6-4-3-5-7-15/h3-7,16-17H,1,8-12H2,2H3/t16-,17?/m0/s1
InChIKeyZPEYFZLXMNPDCL-BHWOMJMDSA-N
MW290.36 g/mol
LogP3.22
Rot. Bonds6

About [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate

[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate (PubChem CID 11335263) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
PubChem CID11335263
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
SMILESC=C1CC(OC(C)=O)O[C@@H](CCOCc2ccccc2)C1
InChIInChI=1S/C17H22O4/c1-13-10-16(21-17(11-13)20-14(2)18)8-9-19-12-15-6-4-3-5-7-15/h3-7,16-17H,1,8-12H2,2H3/t16-,17?/m0/s1
InChIKeyZPEYFZLXMNPDCL-BHWOMJMDSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
CID 100969927
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
[(2S,5S)-5-(2-phenylmethoxyethoxymethyl)oxolan-2-yl]methyl acetate
CID 125485988
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate?
The IUPAC name of [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate (CID 11335263) is [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate.
What is the SMILES notation for [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate?
The canonical SMILES for [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate is C=C1CC(OC(C)=O)O[C@@H](CCOCc2ccccc2)C1.
What is the InChIKey of [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate?
The InChIKey is ZPEYFZLXMNPDCL-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H22O4/c1-13-10-16(21-17(11-13)20-14(2)18)8-9-19-12-15-6-4-3-5-7-15/h3-7,16-17H,1,8-12H2,2H3/t16-,17?/m0/s1.
What are the key properties of [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate?
[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate is sourced from PubChem (CID 11335263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).