chempirical

Glycycoumarin

C21H20O6CAS 94805-82-0368.39 g/mol

Open in Covalent MOL file
OOHOOHOOH
AlkeneEtherPhenol

Properties

Molecular formula
C21H20O6
Molar mass
368.39 g/mol
Exact mass
368.1260 Da
Melting point
243.5–244.5 °C
logP
4.09Crippen estimate
Polar surface area
100.1 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4

Identifiers

CAS number
94805-82-0
SMILES
COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12
InChIKey
NZYSZZDSYIBYLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3

Weigh it out

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

Names and synonyms

3 names
  • 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-
  • 2H-1-Benzopyran-2-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-
  • 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one

Work with Glycycoumarin

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

Glycyrol23013-84-569 % similar Psoralidin18642-23-453 % similar Mangostin6147-11-149 % similar Isoxanthohumol70872-29-645 % similar β-Mangostin20931-37-744 % similar 8-Prenylnaringenin53846-50-742 % similar Neobavaisoflavone41060-15-541 % similar Isobavachin31524-62-641 % similar

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

Same formula

Icaritin118525-40-9 β-Anhydroicaritin38226-86-7 Curcumin458-37-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook