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Record Information
Version1.0
Created at2021-06-20 23:24:13 UTC
Updated at2021-06-30 00:16:03 UTC
NP-MRD IDNP0041504
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+
Provided ByJEOL DatabaseJEOL Logo
Description (1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+ is found in Laurus nobilis L. It was first documented in 2012 (Julianti, E., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H26O5
Average Mass298.3790 Da
Monoisotopic Mass298.17802 Da
IUPAC Namemethyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enoate
Traditional Namemethyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]12[H]
InChI Identifier
InChI=1S/C16H26O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h10-13,17-18,20H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15-,16+/m0/s1
InChI KeyXNKUPDVXVNBVMH-XMDOAZLISA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Laurus nobilis L.
    • Julianti, E., et al, Phytochem. 80, 70 (2012)
Chemical Taxonomy
ClassificationNot classified
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
logP0.79ALOGPS
logP0.68ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)14.14ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.78 m³·mol⁻¹ChemAxon
Polarizability32.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External Links
External LinksNot Available
References
General References
  1. Julianti, E., et al. (2012). Julianti, E., et al, Phytochem. 80, 70 (2012). Phytochem..