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Record Information
Version2.0
Created at2022-04-29 06:09:05 UTC
Updated at2022-04-29 06:09:05 UTC
NP-MRD IDNP0085647
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-Sesquilavandulol
Description(R)-sesquilavandulol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, (R)-sesquilavandulol is considered to be an isoprenoid. (E)-Sesquilavandulol is found in Tanacetum macrophyllum. Based on a literature review very few articles have been published on (r)-sesquilavandulol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H26O
Average Mass222.3720 Da
Monoisotopic Mass222.19837 Da
IUPAC Name(2R,4E)-5,9-dimethyl-2-(prop-1-en-2-yl)deca-4,8-dien-1-ol
Traditional Name(R)-sesquilavandulol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\C[C@@H](CO)C(C)=C
InChI Identifier
InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+/t15-/m0/s1
InChI KeyJTSPVWIYQLSMER-HNRFISLBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tanacetum macrophyllumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.46ALOGPS
logP3.98ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)18.01ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.94 m³·mol⁻¹ChemAxon
Polarizability28.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00055581
Chemspider ID10005694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11831047
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References