chempirical

Glabridin

C20H20O4CAS 59870-68-7324.38 g/mol

Open in Covalent MOL file
OHOOHO
AlkeneEtherPhenol

Properties

Molecular formula
C20H20O4
Molar mass
324.38 g/mol
Exact mass
324.1362 Da
Melting point
238–240 °C
logP
4.00Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 40 ECHA notifiers. Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
59870-68-7
SMILES
CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1
InChIKey
LBQIJVLKGVZRIW-ZDUSSCGKSA-N
InChI
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

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Names and synonyms

4 names
  • 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl]-
  • 1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl)-, (R)-
  • 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 1,3-benzenediol deriv.
  • 4-[(3R)-3,4-Dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b′]dipyran-3-yl]-1,3-benzenediol

Work with Glabridin

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

Isomucronulatol52250-35-842 % similar Morusin62596-29-638 % similar Deguelin522-17-837 % similar Equol531-95-337 % similar 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol94105-90-537 % similar 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one62949-93-336 % similar 3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)-7-hydroxy-4H-1-benzopyran-4-one53947-92-535 % similar 2,2-Dimethyl-2H-chromene-6-carbonitrile33143-29-234 % similar

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

Same formula

Bavachin19879-32-4 Isobavachalcone20784-50-3 Isobavachin31524-62-6 (-)-Licarin-B51020-87-2

Elsewhere

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