Np mrd loader

Record Information
Version2.0
Created at2024-09-11 04:56:41 UTC
Updated at2024-09-11 04:56:41 UTC
NP-MRD IDNP0336146
Secondary Accession NumbersNone
Natural Product Identification
Common Name4alpha,5alpha-Epoxy-11-eudesmen-3a-ol
Description4Alpha,5alpha-Epoxy-11-eudesmen-3a-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 4alpha,5alpha-Epoxy-11-eudesmen-3a-ol.
Structure
Thumb
Synonyms
ValueSource
4a,5a-Epoxy-11-eudesmen-3a-olGenerator
4Α,5α-epoxy-11-eudesmen-3a-olGenerator
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name1a,4a-dimethyl-7-(prop-1-en-2-yl)-octahydro-1aH-naphtho[1,8a-b]oxiren-2-ol
Traditional Name1a,4a-dimethyl-7-(prop-1-en-2-yl)-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC2(C)CCC(O)C3(C)OC23C1
InChI Identifier
InChI=1/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3
InChI KeyAXKKANUAFIGTQI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Oxepane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.77ChemAxon
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.43 m³·mol⁻¹ChemAxon
Polarizability27.68 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 IDC00012741
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available