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Record Information
Version2.0
Created at2022-09-12 01:54:21 UTC
Updated at2022-09-12 01:54:21 UTC
NP-MRD IDNP0322862
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,7s)-2,6,6,7-tetramethyltricyclo[6.2.1.0¹,⁵]undecan-7-ol
Description(2S,7S)-2,6,6,7-tetramethyltricyclo[6.2.1.0¹,⁵]Undecan-7-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2s,7s)-2,6,6,7-tetramethyltricyclo[6.2.1.0¹,⁵]undecan-7-ol is found in Aquilaria malaccensis. Based on a literature review very few articles have been published on (2S,7S)-2,6,6,7-tetramethyltricyclo[6.2.1.0¹,⁵]Undecan-7-ol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H26O
Average Mass222.3720 Da
Monoisotopic Mass222.19837 Da
IUPAC Name(2S,7S)-2,6,6,7-tetramethyltricyclo[6.2.1.0^{1,5}]undecan-7-ol
Traditional Name(2S,7S)-2,6,6,7-tetramethyltricyclo[6.2.1.0^{1,5}]undecan-7-ol
CAS Registry NumberNot Available
SMILES
C[C@H]1CCC2C11CCC(C1)[C@](C)(O)C2(C)C
InChI Identifier
InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)14(4,16)11-7-8-15(10,12)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1
InChI KeyIJVXAOHQRPSJDV-DUNKBJDJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aquilaria malaccensisLOTUS Database
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
  • Prezizaane sesquiterpenoid
  • Sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP3.35ChemAxon
pKa (Strongest Basic)-0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.37 m³·mol⁻¹ChemAxon
Polarizability26.98 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
Chemspider ID4477216
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318700
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]