Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2022-09-05 23:20:05 UTC
Updated at2022-09-05 23:20:05 UTC
NP-MRD IDNP0221689
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(3,5-dimethyl-6-phenylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Description1-(5-Benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid.
Structure
Thumb
Synonyms
ValueSource
1-(5-Benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylateGenerator
Chemical FormulaC33H44O12
Average Mass632.7030 Da
Monoisotopic Mass632.28328 Da
IUPAC Name1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Traditional Name1-(5-benzyl-3-methylhex-3-en-1-yl)-6-[(4,6-dimethyloct-2-enoyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)
InChI KeyBVWWWQRIGQHVCP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Phenylpropane
  • Fatty acid ester
  • Ketal
  • Oxepane
  • Meta-dioxane
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Monosaccharide
  • Benzenoid
  • Fatty acyl
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.91ChemAxon
pKa (Strongest Acidic)3.47ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area197.12 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity160 m³·mol⁻¹ChemAxon
Polarizability64.82 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
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 Compound75000802
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]