Phillyrin

C27H34O11CAS 487-41-2534.56 g/mol

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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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Arctiin20362-31-6

Elsewhere

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