Identification

PhytoHub ID
PHUB002394
Name
2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran
Systematic Name
2-(2,6-dimethyl-3,4-dihydrochromen-2-yl)ethanol
Synonyms
  • 2,6-Dimethyl-3,4-dihydro-2H-1-benzopyran-2-ethanol
CAS Number
Not Available
Average Mass
206.285
Monoisotopic Mass
206.13067982
Chemical Formula
C13H18O2
IUPAC Name
2-(2,6-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol
InChI Key
XYPZIMJRPNTDRA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H18O2/c1-10-3-4-12-11(9-10)5-6-13(2,15-12)7-8-14/h3-4,9,14H,5-8H2,1-2H3
SMILES
CC1=CC2=C(OC(C)(CCO)CC2)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.40e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
2.88
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
29.46
Refractivity
60.9391
Polarizability
23.848451075153946
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.4136636590550573
pKa (strongest acidic)
15.880512896536219
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

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