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Record Information
Version2.0
Created at2022-09-10 05:42:57 UTC
Updated at2022-09-10 05:42:57 UTC
NP-MRD IDNP0296249
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,3r,7r,9r,10s,12r,14r)-12,14-dimethoxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0³,⁷]tetradecan-5-one
Description(3AR)-3aalpha,4,4a,5,7,8,8aalpha,9beta,10,10aalpha-Decahydro-5alpha,7beta-dimethoxy-4abeta,9alpha-dimethyl-3-methylenefuro[2',3':5,6]Cyclohepta[1,2-c]pyran-2(3H)-one belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on (3aR)-3aalpha,4,4a,5,7,8,8aalpha,9beta,10,10aalpha-Decahydro-5alpha,7beta-dimethoxy-4abeta,9alpha-dimethyl-3-methylenefuro[2',3':5,6]Cyclohepta[1,2-c]pyran-2(3H)-one.
Structure
Thumb
Synonyms
ValueSource
(3AR)-3aalpha,4,4a,5,7,8,8aalpha,9b,10,10aalpha-decahydro-5a,7b-dimethoxy-4abeta,9a-dimethyl-3-methylenefuro[2',3':5,6]cyclohepta[1,2-c]pyran-2(3H)-oneGenerator
(3AR)-3aalpha,4,4a,5,7,8,8aalpha,9β,10,10aalpha-decahydro-5α,7β-dimethoxy-4abeta,9α-dimethyl-3-methylenefuro[2',3':5,6]cyclohepta[1,2-c]pyran-2(3H)-oneGenerator
Chemical FormulaC17H26O5
Average Mass310.3900 Da
Monoisotopic Mass310.17802 Da
IUPAC Name(1S,3R,7R,9R,10S,12R,14R)-12,14-dimethoxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-5-one
Traditional Name(1S,3R,7R,9R,10S,12R,14R)-12,14-dimethoxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0^{3,7}]tetradecan-5-one
CAS Registry NumberNot Available
SMILES
CO[C@H]1C[C@H]2[C@H](C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@]2(C)[C@H](OC)O1
InChI Identifier
InChI=1S/C17H26O5/c1-9-6-13-11(10(2)15(18)21-13)8-17(3)12(9)7-14(19-4)22-16(17)20-5/h9,11-14,16H,2,6-8H2,1,3-5H3/t9-,11-,12+,13-,14-,16-,17+/m1/s1
InChI KeyUPIJOMSSTFKALE-WZGUIHEFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Oxane
  • Tetrahydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
logP2.94ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.09 m³·mol⁻¹ChemAxon
Polarizability33.68 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 Compound15241009
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]