chempirical

6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one

C16H20O6CAS 483-90-9308.33 g/mol

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OOOOHOHO
AlcoholEther

Properties

Molecular formula
C16H20O6
Molar mass
308.33 g/mol
Exact mass
308.1260 Da
logP
1.48Crippen estimate
Polar surface area
89.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
483-90-9
SMILES
COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O
InChIKey
GLWPLQBQHWYKRK-CYBMUJFWSA-N
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1

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Names and synonyms

5 names
  • 2H-1-Benzopyran-2-one, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-
  • Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-
  • Toddalolactone
  • 2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (R)-
  • (+)-Toddalolactone

Work with 6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one

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

(+)-Oxypeucedanin hydrate2643-85-856 % similar Fraxinol486-28-254 % similar Marmesin13849-08-645 % similar Nodakenetin495-32-945 % similar Bergapten484-20-845 % similar Citropten487-06-944 % similar Cimifugin37921-38-343 % similar (+)-Decursinol23458-02-843 % similar

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

Same formula

(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl benzoate10300-20-6

Elsewhere

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