Back to Search
Molecule
Bergenin
CAS: 477-90-7 · C14H16O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 477-90-7
- Molecular Formula
- C14H16O9
- Molecular Mass
- 328.27 g/mol
Identifiers
CAS Registry Number
477-90-7
SMILES
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChI Key
YWJXCIXBAKGUKZ-HJJNZUOJSA-N
InChI
InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
Names and Synonyms
- Bergenin Synonym
- Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)- Synonym
- Bergenit Synonym
- NSC 661749 Synonym
- (-)-Bergenin Synonym
- Bergeninum Synonym
- Bengenin Synonym
- Bergenin Synonym
- Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, [2R-(2α,3β,4α,4aα,10bβ)]- Synonym
- α-Resorcylic acid, 4-methoxy-2-[tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl]-, δ-lactone Synonym
- (2R,3S,4S,4aR,10bS)-3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano[3,2-c][2]benzopyran-6(2H)-one Synonym
- Ai Cha Su Synonym
- Corylopsin Synonym
- Vakerin Synonym
- Peltophorin Synonym
- Cuscutin Synonym
- Ardisic acid B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.27 g/mol | CAS Common Chemistry |
| 328.2730000000001 g/mol | RDKit | |
| 328.273 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bergenin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWJXCIXBAKGUKZ-HJJNZUOJSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | (-)-Bergenin | CAS Common Chemistry |
| Bergenin | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 145.91 Ų | RDKit |
| LogP | -1.2006000000000006 | RDKit |
| -1.2006 | RDKit | |
| Molar Refractivity | 72.24050000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 328.07943209199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 328.27 g/mol. Edit any field — others recompute live.
