Identification

PhytoHub ID
PHUB000150
Name
Theaspirane
Systematic Name
Not Available
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[[email protected]@H]1CC[[email protected]]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
23.441588155076644
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.219229363935523
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Oxolanes
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Oxolanes
Alternative Parent Names
["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxolane"]

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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