chempirical

Methylophiopogonanone A

C19H18O6CAS 74805-92-8342.35 g/mol

Open in Covalent MOL file
OHHOOOOO
AcetalEtherKetonePhenol

Properties

Molecular formula
C19H18O6
Molar mass
342.35 g/mol
Exact mass
342.1103 Da
logP
2.88Crippen estimate
Polar surface area
85.2 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
74805-92-8
SMILES
Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2
InChIKey
BXTNNJIQILYHJB-GFCCVEGCSA-N
InChI
InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (3R)-
  • (3R)-3-(1,3-Benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one
  • NE-III
  • R-Methylophiopogonanone A

Work with Methylophiopogonanone A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde116291-82-879 % similar Methylophiopogonanone B74805-91-767 % similar MDMA42542-10-939 % similar Helional1205-17-039 % similar 1,3-Benzodioxole-5-acetic acid2861-28-138 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-538 % similar Macelignan107534-93-038 % similar Piperonyl isobutyrate5461-08-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5,7,3′,4′-Tetramethoxyflavone855-97-0

Elsewhere

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