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Piceid
CAS: 27208-80-6 | C20H22O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27208-80-6
Molecular Formula:
C20H22O8
Molecular Mass:
390.39 g/mol
Names and Synonyms:
Piceid
β-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl
Piceid
β-D-Glucopyranoside, 3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl, (E)-
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside
Polydatin
(E)-Polydatin
trans-Piceid
trans-Polydatin
3-Hydroxy-5-(p-hydroxystyryl)phenyl β-D-glucoside
(E)-Piceid
Resveratrol 3-O-β-glucopyranoside
(E)-Resveratrol 3-O-β-D-glucopyranoside
Pieceid
Polydotin peceid
Resveratrol 3-O-β-D-glucoside
(-)-trans-Resveratrol 13-O-β-D-glucopyranoside
trans-Resveratrol 3-glucoside
Resveratrol glucoside
Resveratrol β-D-glucoside
Resveratrol β-glucoside
3-O-Glucosyl-resveratrol
Resveratrol 3-O-glucoside
Identifiers:
SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Key Properties
Melting Point
225-226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.39 g/mol | CAS Common Chemistry |
| 390.38800000000003 g/mol | RDKit | |
| 390.13146766399996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piceid | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSTZMXCBWJGKHG-CUYWLFDKSA-N | CAS Common Chemistry |
| Melting Point | 225-226 °C | CAS Common Chemistry |
| Name | Polydatin | CAS Common Chemistry |
| Piceid | CAS Common Chemistry | |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.84 Ų | RDKit |
| LogP | 0.44689999999999946 | RDKit |
| Molar Refractivity | 99.53680000000003 | RDKit |
