Identification

PhytoHub ID
PHUB000150
Name
Theaspirane
Synonyms
Not Available
CAS Number
Not Available
Average Mass
194.318
Monoisotopic Mass
194.167065328
Chemical Formula
C13H22O
IUPAC Name
(2R,5R)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
InChI Key
GYUZHTWCNKINPY-YPMHNXCESA-N
InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3/t11-,13+/m1/s1
SMILES
C[C@@H]1CC[C@]2(O1)C(C)=CCCC2(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
3.19e-02 g/l
LogS (ALOGPS)
-3.79
LogP (ALOGPS)
4.29
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
9.23
Refractivity
59.9904
Polarizability
23.428446991168503
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.219229363935523
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP003711MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006353MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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