Show more...
Record Information
Version2.0
Created at2022-09-06 23:03:18 UTC
Updated at2022-09-06 23:03:18 UTC
NP-MRD IDNP0239449
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
Description4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0,.0,]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoic acidGenerator
4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoic acidGenerator
Chemical FormulaC26H42O7
Average Mass466.6150 Da
Monoisotopic Mass466.29305 Da
IUPAC Name4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
Traditional Name4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)CC3C(=C)COC3(O)C3OC123
InChI Identifier
InChI=1S/C26H42O7/c1-7-15(2)10-16(3)11-24(29,14-27)22(28)32-20-9-8-18(5)23(6)12-19-17(4)13-31-26(19,30)21-25(20,23)33-21/h15-16,18-21,27,29-30H,4,7-14H2,1-3,5-6H3
InChI KeyMMGJJGNQFININV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Fatty alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Oxepane
  • Fatty acyl
  • Hydroxy acid
  • Cyclic alcohol
  • Tetrahydrofuran
  • Tertiary alcohol
  • 1,2-diol
  • Carboxylic acid ester
  • Hemiacetal
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • 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
logP3.28ALOGPS
logP3.81ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.71ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area108.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity122.04 m³·mol⁻¹ChemAxon
Polarizability51.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound75215009
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]