Identification

PhytoHub ID
PHUB000245
Name
Scoparone
Synonyms
  • Dimethoxycoumarin
  • Dimethylesculetin
CAS Number
Not Available
Average Mass
206.197
Monoisotopic Mass
206.057908802
Chemical Formula
C11H10O4
IUPAC Name
scoparone
InChI Key
GUAFOGOEJLSQBT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
SMILES
COC1=C(OC)C=C2C=CC(=O)OC2=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.06e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.80
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
44.760000000000005
Refractivity
54.475000000000016
Polarizability
20.378001083474274
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.592532948517137
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP002070MassBankEI-B Spectrum - -, [M]+*View Spectra
JP003532MassBankEI-B Spectrum - -, [M]+*View Spectra
TY000087MassBankLC-ESI-ITTOF Spectrum - -, [M+H]+View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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