chempirical

Phillyrin

C27H34O11CAS 487-41-2534.56 g/mol

Open in Covalent MOL file
OOOOOOHOHHOHOOO
AcetalAlcoholEther

Properties

Molecular formula
C27H34O11
Molar mass
534.56 g/mol
Exact mass
534.2101 Da
Melting point
166–168 °C
logP
0.97Crippen estimate
Polar surface area
145.5 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
8
Stereocentres
R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
487-41-2
SMILES
COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIKey
KFFCKOBAHMGTMW-LGQRSHAYSA-N
InChI
InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • β-D-Glucopyranoside, 4-[(1S,3aR,4R,6aR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl
  • Phyllyrin
  • β-D-Glucopyranoside, 4-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl, [1S-(1α,3aα,4β,6aα)]-
  • 1H,3H-Furo[3,4-c]furan, β-D-glucopyranoside deriv.
  • 4-[(1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl β-D-glucopyranoside
  • Phillyroside
  • Phillygenin β-D-glucopyranoside

Work with Phillyrin

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

Same formula

Arctiin20362-31-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia