Engeletin

C21H22O10CAS 572-31-6434.40 g/mol

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OOOHOOHOHOHOHOHO
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H22O10
Molar mass
434.40 g/mol
Exact mass
434.1213 Da
Melting point
176–177 °C
logP
0.33Crippen estimate
Polar surface area
166.1 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
3
Stereocentres
S, S, R, R, R, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
572-31-6
SMILES
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
VQUPQWGKORWZII-WDPYGAQVSA-N
InChI
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1

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Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-
  • Engelitin
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-
  • (2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Dihydrokaempferol 3-O-α-L-rhamnopyranoside
  • Dihydrokaempferol 3-rhamnoside
  • (+)-(2R,3R)-Dihydrokaempferol 3-O-α-L-rhamnoside
  • (2R,3R)-Engelitin

Work with Engeletin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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