chempirical

Hydroxysafflor yellow A

C27H32O16CAS 78281-02-4612.54 g/mol

Open in Covalent MOL file
OOHHOHOOHOHOHOOHOHOOHOHOHOHO
AlcoholAlkeneEtherKetonePhenol

Properties

Molecular formula
C27H32O16
Molar mass
612.54 g/mol
Exact mass
612.1690 Da
Melting point
184–186 °C
logP
-4.40Crippen estimate
Polar surface area
295.4 Ų
H-bond donors / acceptors
12 / 16
Rotatable bonds
7
Stereocentres
R, R, S, S, R, S, R, S, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES 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
78281-02-4
SMILES
O=C(/C=C/c1ccc(O)cc1)C1=C(O)C(O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O
InChIKey
LIPJRCGLQNIXGO-ONZBGLOFSA-N
InChI
InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
  • 2,5-Cyclohexadien-1-one, 2,4-di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-
  • 2,4-Di-β-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-2,5-cyclohexadien-1-one
  • Safflomin A
  • HSYA

Work with Hydroxysafflor yellow A

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

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

Elsewhere

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