Identification

PhytoHub ID
PHUB000990
Name
Limonene-1,2-diol
Systematic Name
Not Available
Synonyms
  • (1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(1S,2S,4R)-limonene-1,2-diol
InChI Key
WKZWTZTZWGWEGE-UTLUCORTSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
SMILES
CC(=C)[[email protected]@H]1CC[[email protected]](C)(O)[[email protected]@H](O)C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.46e+01 g/l
LogS (ALOGPS)
-1.07
LogP (ALOGPS)
1.11
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
48.7509
Polarizability
19.37220262788632
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2077045612970774
pKa (strongest acidic)
13.72647686245353
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Menthane monoterpenoids
Alternative Parent Names
["1,2-diols", "Cyclic alcohols and derivatives", "Cyclohexanols", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
External Descriptor Annotations
["Menthane monoterpenoids", "limonene monoterpenoid", "limonene-1,2-diol"]
Substituent Names
["1,2-diol", "Alcohol", "Aliphatic homomonocyclic compound", "Cyclic alcohol", "Cyclohexanol", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Secondary alcohol", "Tertiary alcohol"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Limonene Limonene-1,2-diolhuman ratplasmaNot AvailableC10H18O2170.13067982 Publications
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