3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde

C₁₉H₁₆O₇CAS 116291-82-8356.33 g/mol

Open in Covalent MOL file

Acetal Aldehyde Ether Ketone Phenol

Properties

Molecular formula: C₁₉H₁₆O₇
Molar mass: 356.33 g/mol
Exact mass: 356.0896 Da
logP: 2.38Crippen estimate
Polar surface area: 102.3 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 3

Identifiers

CAS number

116291-82-8

SMILES

CC1=C(C(=C(C2=C1OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O)C=O)O

InChIKey

BXBGUZJWTCKDJY-UHFFFAOYSA-N

InChI

InChI=1S/C19H16O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21,23H,4,7-8H2,1H3

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Names and synonyms

1 names

6-Formyl-isoophiopogonanone A

Work with 3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde

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 A74805-92-879 % similar Methylophiopogonanone B74805-91-756 % similar Helional1205-17-039 % similar MDMA42542-10-935 % similar 1,3-Benzodioxole-5-acetic acid2861-28-134 % similar 3,4-Methylenedioxyphenylpropan-2-one4676-39-534 % similar Macelignan107534-93-034 % similar Piperonyl isobutyrate5461-08-534 % similar

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

Elsewhere

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