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Record Information
Version2.0
Created at2022-09-08 07:08:47 UTC
Updated at2022-09-08 07:08:47 UTC
NP-MRD IDNP0263838
Secondary Accession NumbersNone
Natural Product Identification
Common Name14-hydroxy-3-isopropyl-14-methyl-6,10-dimethylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-11-yl acetate
Description14-Hydroxy-14-methyl-6,10-dimethylidene-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]Pentadecan-11-yl acetate belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. 14-hydroxy-3-isopropyl-14-methyl-6,10-dimethylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-11-yl acetate is found in Cladiella pachyclados. 14-Hydroxy-14-methyl-6,10-dimethylidene-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]Pentadecan-11-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
14-Hydroxy-14-methyl-6,10-dimethylidene-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0,]pentadecan-11-yl acetic acidGenerator
14-Hydroxy-14-methyl-6,10-dimethylidene-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-11-yl acetic acidGenerator
Chemical FormulaC22H34O4
Average Mass362.5100 Da
Monoisotopic Mass362.24571 Da
IUPAC Name14-hydroxy-14-methyl-6,10-dimethylidene-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-11-yl acetate
Traditional Name14-hydroxy-3-isopropyl-14-methyl-6,10-dimethylidene-15-oxatricyclo[6.6.1.0²,⁷]pentadecan-11-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(=C)C2C3CC(=C)C(CCC(C)(O)C(O3)C12)OC(C)=O
InChI Identifier
InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3
InChI KeyCDRWIAOABOJFQY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cladiella pachycladosLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentEunicellane and asbestinane diterpenoids
Alternative Parents
Substituents
  • Eunicellane-type diterpenoid
  • Cladiellane diterpenoid
  • Tertiary alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
logP2.95ALOGPS
logP3.3ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.04ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity101.2 m³·mol⁻¹ChemAxon
Polarizability41.08 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75215537
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]