Dillapiole
precursor
Showing entry for Dillapiole
Identification
- PhytoHub ID
- PHUB001676
- Name
- Dillapiole
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 222.24
- Monoisotopic Mass
- 222.089208931
- Chemical Formula
- C12H14O4
- IUPAC Name
- 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
- InChI Key
- LIKYNOPXHGPMIH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
- SMILES
COC1=C(OC)C(CC=C)=CC2=C1OCO2
- Structure
Structure for Dillapiole
Calculated Properties
- Solubility (ALOGPS)
- 6.46e-01 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- 2.33
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 36.92
- Refractivity
- 59.0386
- Polarizability
- 23.00074443483789
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.401145947371453
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["benzodioxoles"]
- Substituent Names
- ["Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available