chempirical

Methylophiopogonone A

C19H16O6CAS 74805-90-6340.33 g/mol

Open in Covalent MOL file
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AcetalEtherPhenol

Properties

Molecular formula
C19H16O6
Molar mass
340.33 g/mol
Exact mass
340.0947 Da
logP
3.14Crippen estimate
Polar surface area
89.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
74805-90-6
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O
InChIKey
AUTZLTCWRDPAPV-UHFFFAOYSA-N
InChI
InChI=1S/C19H16O6/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/h3-4,6-7,20-21H,5,8H2,1-2H3

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Work with Methylophiopogonone 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

Methylophiopogonanone A74805-92-842 % similar 3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde116291-82-835 % similar Piperonyl alcohol495-76-134 % similar Piperonyl acetate326-61-434 % similar 1,3-Benzodioxole-5-acetic acid2861-28-133 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-533 % similar Piperonyl isobutyrate5461-08-532 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-432 % similar

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

Elsewhere

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