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Record Information
Version1.0
Created at2023-09-13 16:02:20 UTC
Updated at2024-05-14 21:29:57 UTC
NP-MRD IDNP0331819
Secondary Accession NumbersNone
Natural Product Identification
Common NameRumphellolide H
Description(1R,2S,5R,8R,9R)-1-(hydroxymethyl)-4,4,8-trimethyl-12-oxatricyclo[6.3.1.0²,⁵]Dodecan-9-ol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on (1R,2S,5R,8R,9R)-1-(hydroxymethyl)-4,4,8-trimethyl-12-oxatricyclo[6.3.1.0²,⁵]Dodecan-9-ol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H26O3
Average Mass254.3700 Da
Monoisotopic Mass254.18819 Da
IUPAC Name(1S,2S,5R,8S,9R)-1-(hydroxymethyl)-4,4,8-trimethyl-12-oxatricyclo[6.3.1.0^{2,5}]dodecan-9-ol
Traditional Name(1S,2S,5R,8S,9R)-1-(hydroxymethyl)-4,4,8-trimethyl-12-oxatricyclo[6.3.1.0^{2,5}]dodecan-9-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC[C@]1(C)O[C@@]2(CO)CC[C@H]1O
InChI Identifier
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(17)5-7-15(11,9-16)18-14/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m1/s1
InChI KeyHDEDHTVUKLACPT-FMKNKJFCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLIOSGeorgijs Stakanovs2024-05-08View Spectrum
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
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableLatvian Institute of Organic SynthesisGeorgijs Stakanovs2023-09-18View 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
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 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
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)Not AvailableNot AvailableGeorgijs Stakanovs2023-09-13View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 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
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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
logP1.6ChemAxon
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.66 m³·mol⁻¹ChemAxon
Polarizability29.31 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 ID29214043
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