PhytoHub: Showing entry for Linalool oxide (trans-pyran)

Linalool oxide (trans-pyran)

Identification

PhytoHub ID

PHUB000061

Name

Linalool oxide (trans-pyran)

Systematic Name

Not Available

Synonyms

trans-5-hydroxy-2,6,6-trimethyl-2-vinyltetrahydropyran

CAS Number

Not Available

Average Mass

170.252

Monoisotopic Mass

170.13067982

Chemical Formula

C₁₀H₁₈O₂

IUPAC Name

(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol

InChI Key

BCTBAGTXFYWYMW-WPRPVWTQSA-N

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1

SMILES

[H]O[C@H]1CC[C@@](C)(OC1(C)C)C=C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.58e+00 g/l
LogS (ALOGPS): -2.03
LogP (ALOGPS): 1.68
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 29.46
Refractivity: 49.04409999999999
Polarizability: 19.40922108096057
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.23432994340745
pKa (strongest acidic): 14.004275392301212
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

PubChem: 6428300
Chemistry Dashboard: DTXSID20146499
PeakForestCompound: 000054

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

Spectra from Online Resources

Record ID	Source	Description	View
JP008388	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010696	MassBank	EI-B Spectrum - -, [M]+*	View Spectra

Food Sources

	Name	Group
	Grape	Fruit, Berries	Publications	Show
	Grape wine	Beverages, Alcoholic	Publications	Show

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 Linalool oxide (trans-pyran)