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Record Information
Version2.0
Created at2023-09-13 16:01:53 UTC
Updated at2024-09-03 04:17:03 UTC
NP-MRD IDNP0331816
Natural Product DOIhttps://doi.org/10.57994/0904
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R,4R,6R,9S,10S) 9 Hydroxymethyl 4,12,12 trimethyl 5 oxatricyclo[8.2.0.04,6]dodecane-9-ol
Description(1R,4R,6R,9S,10S) 9 Hydroxymethyl 4,12,12 trimethyl 5 oxatricyclo[8.2.0.04,6]Dodecane-9-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 (1R,4R,6R,9S,10S) 9 Hydroxymethyl 4,12,12 trimethyl 5 oxatricyclo[8.2.0.04,6]Dodecane-9-ol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H26O3
Average Mass254.3700 Da
Monoisotopic Mass254.18819 Da
IUPAC Name(1R,4R,6R,9S,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol
Traditional Name(1R,4R,6R,9S,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC[C@@]1(C)O[C@@H]1CC[C@@]2(O)CO
InChI Identifier
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14-,15-/m1/s1
InChI KeyOHDVDXBNIVPOOL-BUONHZGMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 100.578570142, CDCl3, simulated)st_george@inbox.lvLatvian Institute of Organic SynthesisGeorgijs Stakanovs2024-05-14View Spectrum
1D NMR13C NMR Spectrum (1D, 101, CDCl3, simulated)st_george@inbox.lvLatvian Institute of Organic SynthesisGeorgijs Stakanovs2024-05-08View Spectrum
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
  • Farsesane sesquiterpenoid
  • Caryophyllane sesquiterpenoid
  • Sesquiterpenoid
  • Long chain fatty alcohol
  • Fatty alcohol
  • Fatty acyl
  • Tertiary alcohol
  • Cyclic 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
logP1.6ChemAxon
pKa (Strongest Acidic)13.69ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.66 m³·mol⁻¹ChemAxon
Polarizability28.95 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available