Identification

PhytoHub ID
PHUB000930
Name
Nootkatone-13,14-diol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
252.354
Monoisotopic Mass
252.172544633
Chemical Formula
C15H24O3
IUPAC Name
6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
InChI Key
DJPISZPEZJGKKI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3
SMILES
CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO
Structure

Calculated Properties

Solubility (ALOGPS)
5.49e-01 g/l
LogS (ALOGPS)
-2.66
LogP (ALOGPS)
1.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
71.5958
Polarizability
28.56305370523997
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0715532782015496
pKa (strongest acidic)
13.871590444310204
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Precursor Taxonomy

PrecursorFamilyClassSub-class
NootkatoneTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
NootkatoneGrapefruitFruit, Citrus PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Nootkatone Nootkatone-13,14-diolrabbiturine (major) Publications
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