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Molecule
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
Identifiers
CAS Registry Number
27208-80-6
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 Key
HSTZMXCBWJGKHG-CUYWLFDKSA-N
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
Names and Synonyms
- Piceid Common Name
- β-D-Glucopyranoside, 3-hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl Synonym
- Piceid Synonym
- β-D-Glucopyranoside, 3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl, (E)- Synonym
- 3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside Synonym
- Polydatin Synonym
- (E)-Polydatin Synonym
- trans-Piceid Synonym
- trans-Polydatin Synonym
- 3-Hydroxy-5-(p-hydroxystyryl)phenyl β-D-glucoside Synonym
- (E)-Piceid Synonym
- Resveratrol 3-O-β-glucopyranoside Synonym
- (E)-Resveratrol 3-O-β-D-glucopyranoside Synonym
- Pieceid Synonym
- Polydotin peceid Synonym
- Resveratrol 3-O-β-D-glucoside Synonym
- (-)-trans-Resveratrol 13-O-β-D-glucopyranoside Synonym
- trans-Resveratrol 3-glucoside Synonym
- Resveratrol glucoside Synonym
- Resveratrol β-D-glucoside Synonym
- Resveratrol β-glucoside Synonym
- 3-O-Glucosyl-resveratrol Synonym
- Resveratrol 3-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.39 g/mol | CAS Common Chemistry |
| 390.38800000000003 g/mol | RDKit | |
| 390.388 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 |
| 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 |
| 0.4469 | RDKit | |
| Molar Refractivity | 99.53680000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 390.13146766399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 390.39 g/mol. Edit any field — others recompute live.
