chempirical

Poncirin

C28H34O14CAS 14941-08-3594.57 g/mol

Open in Covalent MOL file
OOOHOOOHOHOHOOOHHOHOO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C28H34O14
Molar mass
594.57 g/mol
Exact mass
594.1949 Da
Melting point
210–211 °C
logP
-0.86Crippen estimate
Polar surface area
214.1 Ų
H-bond donors / acceptors
7 / 14
Rotatable bonds
7
Stereocentres
S, S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
14941-08-3
SMILES
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1
InChIKey
NLAWPKPYBMEWIR-SKYQDXIQSA-N
InChI
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (2S)-
  • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-
  • Neohesperidoside, isosakuranetin-7
  • (2S)-7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
  • Isosakuranetin 7-neohesperidoside
  • 5,7-Dihydroxy-4′-methoxyflavanone, 7-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside)
  • 5,7-Dihydroxy-4′-methoxyflavanone 7-neohesperidoside
  • Isosakuranetin 7-O-β-neohesperidoside
  • Isosakuranetin-7-O-β-D-neohesperidoside
  • 4′-O-Methylnaringin
  • Poncerin
  • Citrifoliol-7-O-neohesperidoside

Work with Poncirin

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

Naringin10236-47-288 % similar Neohesperidin13241-33-387 % similar Hesperetin 7-glucoside31712-49-970 % similar Methylhesperidin11013-97-167 % similar Hesperidin520-26-367 % similar Narirutin14259-46-266 % similar Neohesperidin dihydrochalcone20702-77-665 % similar Eriocitrin13463-28-063 % similar

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

Same formula

Didymin14259-47-3

Elsewhere

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