chempirical

Rhoifolin

C27H30O14CAS 17306-46-6578.52 g/mol

Open in Covalent MOL file
OOOOHOHOOOHOHOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O14
Molar mass
578.52 g/mol
Exact mass
578.1636 Da
Melting point
250–265 °C
logP
-1.10Crippen estimate
Polar surface area
229.0 Ų
H-bond donors / acceptors
8 / 14
Rotatable bonds
6
Stereocentres
S, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
17306-46-6
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
RPMNUQRUHXIGHK-PYXJVEIZSA-N
InChI
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
  • Neohesperidoside, apigenin-7, β-
  • 7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Rhoifoloside
  • Apigenin 7-neohesperidoside
  • Apigenin 7-O-neohesperidoside
  • Apigenin 7-O-β-neohesperidoside
  • Apigenin 7-O-β-D-neohesperidoside
  • Rhiofolin
  • Rhiofolen

Work with Rhoifolin

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

Veronicastroside25694-72-888 % similar Neodiosmin38665-01-982 % similar Apigetrin578-74-579 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-473 % similar Tilianin4291-60-570 % similar Apiin26544-34-370 % similar Cynaroside5373-11-568 % similar Linarin480-36-466 % similar

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

Same formula

Kaempferitrin482-38-2 Apigenin 7-O-rutinoside552-57-8 Vitexin 2′′-O-rhamnoside64820-99-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia