PhytoHub: Showing entry for 2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran

2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran

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

Similar Structures

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

External Links

PubChem: 71434444

Taxonomy as Metabolite

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

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

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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Showing entry for 2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran