3D Mol Similar

cis-Polydatin 〔cis-Piceid〕

: Iupac Name：(2S,3R,4R,5S,6R)-2-[[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol; CAS No.: 148766-36-3; Molecular Weight：388.4; Modify Date.: 2022-02-13 03:46

Request For Quotation

1. Names and Identifiers

: 1.1 Name; cis-Polydatin 〔cis-Piceid〕; 1.2 Synonyms; (2S,3R,4S,5S,6R)-2-{3-Hydroxy-5-[(Z)-2-(4-hydroxy-phenyl)-vinyl]-phenoxy}-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol (Z)-Piceid (Z)-polydatin (Z)-resveratrol 3-O-β-D-glucopyranoside 3-Hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside cis-Piceid cis-piceide cis-Polydatin cis-Resveratrol 3-glucoside cis-resveratrol 3-O-glucoside cis-resveratrol 3-O-β-D-glucoside cis-Resveratrol 3-β-D-glucopyranoside cis-resveratrol glucoside β-D-Glucopyranoside, 3-hydroxy-5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-Glucopyranoside, 3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl, (Z)-; View all

1.3 CAS No.: 148766-36-3

1.4 CID: 145709733

1.5 Molecular Formula: C21H24O7 (isomer)

1.6 Inchi: InChI=1S/C21H24O7/c22-11-18-20(26)21(27)19(25)17(28-18)10-14-7-13(8-16(24)9-14)2-1-12-3-5-15(23)6-4-12/h1-9,17-27H,10-11H2/b2-1-/t17-,18+,19-,20+,21+/m0/s1

1.7 InChIkey: WQXGYLUABGFDNI-RNJSOBJNSA-N

1.8 Canonical Smiles: C1=CC(=CC=C1C=CC2=CC(=CC(=C2)CC3C(C(C(C(O3)CO)O)O)O)O)O

1.9 Isomers Smiles: C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)C[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

2. Properties

2.1 Density: 1.521±0.06 g/cm3(Predicted)

2.1 Melting point: 224 - 226 °C

2.1 Boiling point: 707.7±60.0 °C(Predicted)

2.1 pKa: 9.21±0.10(Predicted)

3. Synthesis Route

148766-36-3Total: 1 Synthesis Route

94425-94-2

27208-80-6 142 Suppliers

148766-36-3 1 Suppliers

Literatures:
Orsini, Fulvia; Pelizzoni, Francesca; Verotta, Luisella; Aburjai, Talal; Rogers, Colin B. Journal of Natural Products, 1997 , vol. 60, # 11 p. 1082 - 1087
Yield: null

4. Computational chemical data

Molecular Weight: 388.4g/mol
Molecular Formula: C₂₁H₂₄O₇
Compound Is Canonicalized: True
XLogP3-AA: 1.5
Exact Mass: 388.15220310
Monoisotopic Mass: 388.15220310
Complexity: 505
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 6
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 131
Heavy Atom Count: 28
Defined Atom Stereocenter Count: 5
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSgmAIwBoAABgCAAiBCAAACAAAgIAAIiAAGCIgJNiKCERKCcAAlwBELmAfA4PwOIAADAAAAAABAAAYAAAAAAAAAAAAAAA==