Np mrd loader

Record Information
Version2.0
Created at2022-05-31 16:39:13 UTC
Updated at2024-09-12 20:21:16 UTC
NP-MRD IDNP0137920
Secondary Accession NumbersNone
Natural Product Identification
Common Name1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane
Description Based on a literature review very few articles have been published on 1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane.
Structure
Thumb
Synonyms
ValueSource
1b,10b-Epoxy-6b-isobutyryloxy-9-oxofuranoeremophilaneGenerator
1Β,10β-epoxy-6β-isobutyryloxy-9-oxofuranoeremophilaneGenerator
Chemical FormulaC19H24O5
Average Mass332.3960 Da
Monoisotopic Mass332.16237 Da
IUPAC Name(1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate
Traditional Name(1S,8S,9S,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate
CAS Registry Number59742-11-9
SMILES
[H]C1=C(C2=C(O1)C(=O)[C@@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16-,18+,19+/s2
InChI KeyWNPQEVZAOIQRLM-INOJRSASNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.65ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.04 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.27 m³·mol⁻¹ChemAxon
Polarizability34.97 ųChemAxon
Number of Rings4ChemAxon
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