chempirical

Demethylsuberosin

C14H14O3CAS 21422-04-8230.26 g/mol

Open in Covalent MOL file
OOHO
AlkenePhenol

Properties

Molecular formula
C14H14O3
Molar mass
230.26 g/mol
Exact mass
230.0943 Da
Melting point
133.5–134 °C
logP
3.01Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
21422-04-8
SMILES
CC(C)=CCc1cc2ccc(=O)oc2cc1O
InChIKey
FIDUIAPDSKSUGO-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)-
  • Coumarin, 7-hydroxy-6-(3-methyl-2-butenyl)-
  • 2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-
  • 7-Hydroxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one
  • 7-Demethylsuberosin
  • 6-(Dimethylallyl)umbelliferone

Work with Demethylsuberosin

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

Aesculetin305-01-156 % similar Psoralidin18642-23-450 % similar Scopoletin92-61-550 % similar Isoscopoletin776-86-347 % similar Neobavaisoflavone41060-15-546 % similar (+)-Decursin5928-25-645 % similar Auraptene495-02-345 % similar Osthol484-12-844 % similar

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

Same formula

Naproxen22204-53-1 (R)-Naproxen23979-41-1 (±)-Naproxen23981-80-8 (±)-Naproxen26159-31-9 5,6-Dihydro-4-methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one3155-48-4 Kavain500-64-1 Pindone83-26-1

Elsewhere

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