ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate

C14H14O4 — CID 102313101

IUPACethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
SMILESC=C1C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C14H14O4/c1-3-17-14(16)12-11(9(2)13(15)18-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3/t11-,12-/m1/s1
InChIKeyVOBMZZXXQMRPJM-VXGBXAGGSA-N
MW246.26 g/mol
LogP1.81
Rot. Bonds3

About ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate

ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate (PubChem CID 102313101) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
PubChem CID102313101
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate
SMILESC=C1C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1
InChIInChI=1S/C14H14O4/c1-3-17-14(16)12-11(9(2)13(15)18-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3/t11-,12-/m1/s1
InChIKeyVOBMZZXXQMRPJM-VXGBXAGGSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

FR 62765
CID 128354
(2-Oxooxolan-3-yl) 4-propan-2-ylbenzoate
CID 16285858
3-Methylidene-5-(2-phenylethyl)oxolan-2-one
CID 11041821
5-Benzyl-3-methylideneoxolan-2-one
CID 316016
alpha-Phenyltetrahydrofuranone-2-gamma-carboxylic acid
CID 99776
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, sodium salt
CID 23708901
(4R,5S)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483932
(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483933
4-Butyl-3-methylidene-5-(2-phenylethyl)oxolan-2-one
CID 118708709
5-Butyl-3-methylidene-4-(2-phenylethyl)oxolan-2-one
CID 118708710
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
CID 127049457
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
CID 127052973

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate (CID 102313101) is ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate is C=C1C(=O)O[C@@H](C(=O)OCC)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate?
The InChIKey is VOBMZZXXQMRPJM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-17-14(16)12-11(9(2)13(15)18-12)10-7-5-4-6-8-10/h4-8,11-12H,2-3H2,1H3/t11-,12-/m1/s1.
What are the key properties of ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate?
ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-4-methylidene-5-oxo-3-phenyloxolane-2-carboxylate is sourced from PubChem (CID 102313101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).