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Record Information
Version1.0
Created at2021-06-20 23:24:09 UTC
Updated at2021-06-30 00:16:03 UTC
NP-MRD IDNP0041502
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1S,2S,4aS,7R,8aR)-decahydro-1,7-dihydroxy-4a-methyl-,8-bis(methylene)-2-+
Provided ByJEOL DatabaseJEOL Logo
Description (1S,2S,4aS,7R,8aR)-decahydro-1,7-dihydroxy-4a-methyl-,8-bis(methylene)-2-+ is found in Laurus nobilis L. It was first documented in 2012 (Julianti, E., et al.). Based on a literature review very few articles have been published on methyl 2-[(1S,2S,4aS,7R,8aR)-1,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.
Structure
Thumb
Synonyms
ValueSource
Methyl 2-[(1S,2S,4as,7R,8ar)-1,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoic acidGenerator
Chemical FormulaC16H22O4
Average Mass278.3480 Da
Monoisotopic Mass278.15181 Da
IUPAC Namemethyl 2-[(1S,2S,4aS,7R,8aR)-1,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
Traditional Namemethyl 2-[(1S,2S,4aS,7R,8aR)-1,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,7,8a-hexahydronaphthalen-2-yl]prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])C([H])=C([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C1=C([H])[H]
InChI Identifier
InChI=1S/C16H22O4/c1-9(15(19)20-4)11-5-7-16(3)8-6-12(17)10(2)13(16)14(11)18/h6,8,11-14,17-18H,1-2,5,7H2,3-4H3/t11-,12+,13+,14-,16-/m0/s1
InChI KeyRANYEVDMPOZKCB-ADVQIIOHSA-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
logP1.43ALOGPS
logP1.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.86 m³·mol⁻¹ChemAxon
Polarizability30.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External Links
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 Compound60199556
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Julianti, E., et al. (2012). Julianti, E., et al, Phytochem. 80, 70 (2012). Phytochem..