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Record Information
Version2.0
Created at2022-09-06 22:54:22 UTC
Updated at2022-09-06 22:54:22 UTC
NP-MRD IDNP0239331
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-[(9r,10s)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-9h,10h-pyrano[2,3-h]chromen-6-yl]ethanone
Description1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review very few articles have been published on 1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H24O6
Average Mass348.3950 Da
Monoisotopic Mass348.15729 Da
IUPAC Name1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one
Traditional Name1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-9H,10H-pyrano[2,3-h]chromen-6-yl]ethanone
CAS Registry NumberNot Available
SMILES
COC1=C2C=CC(C)(C)OC2=C2[C@H](O)[C@@H](O)C(C)(C)OC2=C1C(C)=O
InChI Identifier
InChI=1S/C19H24O6/c1-9(20)11-14(23-6)10-7-8-18(2,3)24-15(10)12-13(21)17(22)19(4,5)25-16(11)12/h7-8,13,17,21-22H,1-6H3/t13-,17+/m0/s1
InChI KeyPJFMAVCICXWQJU-SUMWQHHRSA-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 pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentPyranochromenes
Alternative Parents
Substituents
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Acetophenone
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • 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
logP1.3ChemAxon
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.32 m³·mol⁻¹ChemAxon
Polarizability36.78 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54192083
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]