Np mrd loader

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Record Information
Version1.0
Created at2023-09-13 16:01:53 UTC
Updated at2024-05-14 21:29:47 UTC
NP-MRD IDNP0331816
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R,4R,6R,9S,10S) 9 Hydroxymethyl 4,12,12 trimethyl 5 oxatricyclo[8.2.0.04,6]dodecane-9-ol
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H26O3
Average Mass254.3700 Da
Monoisotopic Mass254.18819 Da
IUPAC Name(1R,4R,6R,9S,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol
Traditional Name(1R,4R,6R,9S,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC[C@@]1(C)O[C@@H]1CC[C@@]2(O)CO
InChI Identifier
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14-,15-/m1/s1
InChI KeyOHDVDXBNIVPOOL-BUONHZGMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 100.578570142, CDCl3, simulated)st_george@inbox.lvLatvian Institute of Organic SynthesisGeorgijs Stakanovs2024-05-14View Spectrum
1D NMR13C NMR Spectrum (1D, 101, CDCl3, simulated)st_george@inbox.lvLatvian Institute of Organic SynthesisGeorgijs Stakanovs2024-05-08View Spectrum
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
logP1.6ChemAxon
pKa (Strongest Acidic)13.69ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.66 m³·mol⁻¹ChemAxon
Polarizability28.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available