chempirical

Trifolirhizin

C22H22O10CAS 6807-83-6446.41 g/mol

Open in Covalent MOL file
HOOOOOOOOHOHOH
AcetalAlcoholEther

Properties

Molecular formula
C22H22O10
Molar mass
446.41 g/mol
Exact mass
446.1213 Da
Melting point
223 °C
logP
0.20Crippen estimate
Polar surface area
136.3 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
3
Stereocentres
R, S, R, R, R, S, Sin SMILES atom order

Identifiers

CAS number
6807-83-6
SMILES
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
VGSYCWGXBYZLLE-QEEQPWONSA-N
InChI
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • β-D-Glucopyranoside, (6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl
  • β-D-Glucopyranoside, 6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl, (6aR-cis)-
  • 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran, β-D-glucopyranoside deriv.
  • (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl β-D-glucopyranoside
  • Sophojaponicin B1
  • (-)-Maackiain-3-O-glucoside
  • (6aR,11aR)-Trifolirhizin

Work with Trifolirhizin

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

(-)-Maackiain2035-15-656 % similar 2-Naphthalenyl β-D-galactopyranoside33993-25-848 % similar Arbutin497-76-747 % similar α-Arbutin84380-01-847 % similar 6-Bromo-2-naphthalenyl β-D-glucopyranoside15548-61-546 % similar 6-Bromo-2-naphthalenyl β-D-galactopyranoside15572-30-246 % similar Methylarbutin6032-32-246 % similar Gastrodin62499-27-846 % similar

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

Same formula

3''-Methoxypuerarin117047-07-1 Physcion 1-O-β-D-glucoside26296-54-8 Glycitin40246-10-4 Tilianin4291-60-5

Elsewhere

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