Methylophiopogonanone B

C19H20O5CAS 74805-91-7328.36 g/mol

Open in Covalent MOL file
OOOHHOO
EtherKetonePhenol

Properties

Molecular formula
C19H20O5
Molar mass
328.36 g/mol
Exact mass
328.1311 Da
logP
3.16Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
74805-91-7
SMILES
COc1ccc(C[C@@H]2COc3c(C)c(O)c(C)c(O)c3C2=O)cc1
InChIKey
UFMAZRUMVFVHLY-CYBMUJFWSA-N
InChI
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1

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Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-, (3R)-
  • (3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one
  • NE-IV
  • R-Methylophiopogonanone B

Work with Methylophiopogonanone B

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 A74805-92-867 % similar 3-(1,3-Benzodioxol-5-ylmethyl)-3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2H-1-benzopyran-6-carboxaldehyde116291-82-856 % similar O-Methyl-D-tyrosine39878-65-439 % similar O-Methyl-L-tyrosine6230-11-139 % similar Cyclopropyl(4-methoxyphenyl)methanone7152-03-638 % similar (-)-Farrerol24211-30-137 % similar (4-Methoxyphenyl)acetic acid104-01-836 % similar 4-Methoxyphenoxyacetic acid1877-75-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Columbianadin5058-13-9 (+)-Decursin5928-25-6

Elsewhere

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