ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate

C17H20O4 — CID 134960475

IUPACethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCOC1=O
InChIInChI=1S/C17H20O4/c1-2-20-15(18)17(12-7-13-21-16(17)19)11-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+/t17-/m0/s1
InChIKeyPDGBOWUZAVDLSQ-BHMZLHOFSA-N
MW288.34 g/mol
LogP2.98
Rot. Bonds5

About ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate

ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate (PubChem CID 134960475) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate
PubChem CID134960475
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCOC1=O
InChIInChI=1S/C17H20O4/c1-2-20-15(18)17(12-7-13-21-16(17)19)11-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+/t17-/m0/s1
InChIKeyPDGBOWUZAVDLSQ-BHMZLHOFSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Diethyl (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)propanedioate
CID 10086992
3,3,5,5-tetramethyl-6-(2-phenylvinyl)dihydro-2H-pyran-2,4(3H)-dione
CID 5738656
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Ethyl 2-phenylethyl dimethylmalonate
CID 91703267
ethyl (3R)-2-oxo-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]oxane-3-carboxylate
CID 134960477
Diethyl dibenzylpropanedioate
CID 222519
Diethyl 2-methyl-2-(1-phenylvinyl)malonate
CID 11150064
Diethyl bis(3-phenylprop-2-yn-1-yl)propanedioate
CID 12686695
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienyl]propanedioate
CID 15822812
Dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 102377338
Diethyl 2-(2-methyl-3-phenyl-2-propenyl)malonate
CID 5468272

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate?
The IUPAC name of ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate (CID 134960475) is ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCOC1=O.
What is the InChIKey of ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate?
The InChIKey is PDGBOWUZAVDLSQ-BHMZLHOFSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-20-15(18)17(12-7-13-21-16(17)19)11-6-10-14-8-4-3-5-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-6+/t17-/m0/s1.
What are the key properties of ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate?
ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-oxo-3-[(E)-3-phenylprop-2-enyl]oxane-3-carboxylate is sourced from PubChem (CID 134960475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).