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Record Information
Version2.0
Created at2022-09-12 09:09:26 UTC
Updated at2022-09-12 09:09:27 UTC
NP-MRD IDNP0327006
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol
Description1-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol is found in Laurencia viridis. 1-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H52O7
Average Mass524.7390 Da
Monoisotopic Mass524.37130 Da
IUPAC Name1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol
Traditional Name1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-{6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl}pent-4-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1CCC(C)(O1)C(O)CCC(=C)C1CCC2OC(CCC2(C)O1)C1(C)CCC(O1)C(C)(C)O
InChI Identifier
InChI=1S/C30H52O7/c1-19(9-11-21(31)28(6)16-13-22(36-28)26(2,3)32)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)17-14-23(37-30)27(4,5)33/h20-25,31-33H,1,9-18H2,2-8H3
InChI KeyPEIHPQOVFCWCMH-UHFFFAOYSA-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 Origin
Species NameSourceReference
Laurencia viridisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP3.3ALOGPS
logP3.43ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.71ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.61 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity142.53 m³·mol⁻¹ChemAxon
Polarizability59.44 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound85104363
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]