chempirical

sec-O-Glucosylhamaudol

C21H26O10CAS 80681-44-3438.43 g/mol

Open in Covalent MOL file
OHOOOOOOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C21H26O10
Molar mass
438.43 g/mol
Exact mass
438.1526 Da
logP
-0.29Crippen estimate
Polar surface area
159.1 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
3
Stereocentres
S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
80681-44-3
SMILES
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChIKey
QVUPQEXKTXSMKX-JJDILSOYSA-N
InChI
InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 2H,6H-Benzo[1,2-b:5,4-b′]dipyran-6-one, 3-(β-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-, (3S)-
  • 2H,6H-Benzo[1,2-b:5,4-b′]dipyran-6-one, 3-(β-D-glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-, (S)-
  • (3S)-3-(β-D-Glucopyranosyloxy)-3,4-dihydro-5-hydroxy-2,2,8-trimethyl-2H,6H-benzo[1,2-b:5,4-b′]dipyran-6-one

Work with sec-O-Glucosylhamaudol

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

PubChem CAS Common Chemistry NIST WebBook