chempirical

Flavanomarein

C21H22O11CAS 577-38-8450.40 g/mol

Open in Covalent MOL file
OOHOHOOOHOHOOHOHOH
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H22O11
Molar mass
450.40 g/mol
Exact mass
450.1162 Da
Melting point
237–243 °C
logP
-0.31Crippen estimate
Polar surface area
186.4 Ų
H-bond donors / acceptors
7 / 11
Rotatable bonds
4
Stereocentres
S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
577-38-8
SMILES
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O
InChIKey
DGGOLFCPSUVVHX-RTHJTPBESA-N
InChI
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-, (2S)-
  • Flavanone, 3′,4′,7,8-tetrahydroxy-, 7-D-glucopyranoside
  • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-, (S)-
  • (2S)-2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one
  • Flavonomarein
  • Flavomarein
  • Isookanin 7-O-β-D-glucopyranoside

Work with Flavanomarein

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

(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7,8-dihydroxy-4H-1-benzopyran-4-one1036-49-362 % similar Liquiritin551-15-559 % similar Hesperetin 7-glucoside31712-49-957 % similar Eriocitrin13463-28-049 % similar Neohesperidin13241-33-348 % similar Phlorizin60-81-147 % similar Naringin10236-47-245 % similar Quercetagitrin548-75-445 % similar

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

Same formula

Astilbin29838-67-3 Marein535-96-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook