Neohesperidin dihydrochalcone

C28H36O15CAS 20702-77-6612.58 g/mol

Open in Covalent MOL file
OOOHOOHOHOOHOOOHOHOHHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C28H36O15
Molar mass
612.58 g/mol
Exact mass
612.2054 Da
Water solubility
insoluble
logP
-1.34Crippen estimate
Polar surface area
245.3 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
10
Stereocentres
S, R, S, S, R, S, S, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 102 ECHA notifiers. Aggregated from 102 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
20702-77-6
SMILES
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChIKey
ITVGXXMINPYUHD-CUVHLRMHSA-N
InChI
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,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

9 names
  • 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-
  • Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
  • Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-α-L-rhamnopyranosyl-
  • 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone
  • Neohesperidin DHC
  • Neohesperidine dihydrochalcone
  • NHDC
  • Neohesperidin DC
  • Citrosa

Work with Neohesperidin dihydrochalcone

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

Naringin dihydrochalcone18916-17-182 % similar Neohesperidin13241-33-372 % similar Poncirin14941-08-365 % similar Trilobatin4192-90-963 % similar Naringin10236-47-262 % similar Neodiosmin38665-01-960 % similar Hesperetin 7-glucoside31712-49-957 % similar Hesperidin520-26-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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