Engeletin

C₂₁H₂₂O₁₀CAS 572-31-6434.40 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Ketone Phenol

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 Å²
H-bond donors / acceptors: 6 / 10
Rotatable bonds: 3
Stereocentres: S, S, R, R, R, R, Rin SMILES atom order

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

Weigh it out

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

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. All similar compounds

Elsewhere

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