Naringin dihydrochalcone

C27H34O14CAS 18916-17-1582.56 g/mol

Open in Covalent MOL file
OOOOHOOHHOOOHOHHOHOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C27H34O14
Molar mass
582.56 g/mol
Exact mass
582.1949 Da
Melting point
168–169 °C
logP
-1.35Crippen estimate
Polar surface area
236.1 Ų
H-bond donors / acceptors
9 / 14
Rotatable bonds
9
Stereocentres
S, S, R, S, R, S, S, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 112 ECHA notifiers. Aggregated from 112 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
18916-17-1
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
CWBZAESOUBENAP-QVNVHUMTSA-N
InChI
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

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Names and synonyms

4 names
  • 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-
  • Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
  • Phloretin, 4′-(2-O-α-L-rhamno-β-D-glucopyranoside)
  • 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone

Work with Naringin 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

Neohesperidin dihydrochalcone20702-77-682 % similar Trilobatin4192-90-978 % similar Naringin10236-47-272 % similar Poncirin14941-08-363 % similar Phlorizin60-81-163 % similar Neohesperidin13241-33-361 % similar Phlorizin dihydrate7061-54-360 % similar Rhoifolin17306-46-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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