Np mrd loader

Record Information
Version2.0
Created at2024-02-20 08:09:30 UTC
Updated at2024-09-03 04:19:29 UTC
NP-MRD IDNP0332521
Natural Product DOIhttps://doi.org/10.57994/1777
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R*, 2S*, 6S*, 7 R*)-1,2-dihydroxy-12- acetoxyl-α-bisabolol
Description(1R*, 2S*, 6S*, 7 R*)-1,2-dihydroxy-12- acetoxyl-α-bisabolol 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*, 2S*, 6S*, 7 R*)-1,2-dihydroxy-12- acetoxyl-α-bisabolol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H28O5
Average Mass312.4060 Da
Monoisotopic Mass312.19367 Da
IUPAC Name(2E,6R)-6-[(1S,5S,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]-6-hydroxy-2-methylhept-2-en-1-yl acetate
Traditional Name(2E,6R)-6-[(1S,5S,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]-6-hydroxy-2-methylhept-2-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC=C(C)[C@H](O)[C@@H]1O)[C@](C)(O)CC\C=C(/C)COC(C)=O
InChI Identifier
InChI=1S/C17H28O5/c1-11(10-22-13(3)18)6-5-9-17(4,21)14-8-7-12(2)15(19)16(14)20/h6-7,14-16,19-21H,5,8-10H2,1-4H3/b11-6+/t14-,15-,16+,17+/m0/s1
InChI KeyLPDAPKIPBTZRMX-LJKIVPPVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)xinyan_8339@126.comNot AvailableNot Available2024-02-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
  • Farsesane sesquiterpenoid
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Fatty alcohol ester
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP0.81ChemAxon
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity85.89 m³·mol⁻¹ChemAxon
Polarizability34.93 ųChemAxon
Number of Rings1ChemAxon
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