Identification

PhytoHub ID
PHUB000145
Name
Rotundone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
218.34
Monoisotopic Mass
218.167065328
Chemical Formula
C15H22O
IUPAC Name
3,8-dimethyl-5-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
InChI Key
NUWMTBMCSQWPDG-UHFFFAOYNA-N
InChI Identifier
InChI=1/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3
SMILES
CC1CC(=O)C2=C1CC(CCC2C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
1.11e-01 g/l
LogS (ALOGPS)
-3.29
LogP (ALOGPS)
4.04
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
17.07
Refractivity
67.95249999999999
Polarizability
26.56298262326235
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.970019100795242
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

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP005158MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005486MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005490MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006313MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006314MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Grape wineBeverages, Alcoholic PublicationsShow
PepperHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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