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Record Information
Version2.0
Created at2022-09-06 22:58:23 UTC
Updated at2022-09-06 22:58:24 UTC
NP-MRD IDNP0239383
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5z)-4-methoxy-5-[(2e)-1-methoxy-3-phenylprop-2-en-1-ylidene]oxolan-2-one
Description (5z)-4-methoxy-5-[(2e)-1-methoxy-3-phenylprop-2-en-1-ylidene]oxolan-2-one is found in Piper sanctum.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H16O4
Average Mass260.2890 Da
Monoisotopic Mass260.10486 Da
IUPAC Name(5Z)-4-methoxy-5-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]oxolan-2-one
Traditional Name(5Z)-4-methoxy-5-[(2E)-1-methoxy-3-phenylprop-2-en-1-ylidene]oxolan-2-one
CAS Registry NumberNot Available
SMILES
COC1CC(=O)O\C1=C(/OC)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H16O4/c1-17-12(9-8-11-6-4-3-5-7-11)15-13(18-2)10-14(16)19-15/h3-9,13H,10H2,1-2H3/b9-8+,15-12-
InChI KeyOYNVVROVMANQAF-YHAURASGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper sanctumLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.67ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.76 m³·mol⁻¹ChemAxon
Polarizability27.94 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]