Identification

PhytoHub ID
PHUB000082
Name
Rose oxide (trans)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
(2R,4R)-rose oxide
InChI Key
CZCBTSFUTPZVKJ-NLJMKPLXNA-N
InChI Identifier
InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/s2
SMILES
C[[email protected]@H]1CCO[[email protected]](C1)C=C(C)C
Structure

Calculated Properties

Solubility (ALOGPS)
3.74e-01 g/l
LogS (ALOGPS)
-2.62
LogP (ALOGPS)
3.30
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
9.23
Refractivity
48.49150000000001
Polarizability
18.98682098301424
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.172092453567934
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008361MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008362MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

Back