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Molecule
Hamamelitannin
CAS: 469-32-9 · C20H20O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 469-32-9
- Molecular Formula
- C20H20O14
- Molecular Mass
- 484.37 g/mol
Identifiers
CAS Registry Number
469-32-9
SMILES
O=C[C@@](O)(COC(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)COC(=O)c1cc(O)c(O)c(O)c1
InChI Key
STINYPFJROKCKD-WIBUTAKZSA-N
InChI
InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2/t14-,17-,20-/m1/s1
Names and Synonyms
- Hamamelitannin Common Name
- D-Ribose, 2-C-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-, 5-(3,4,5-trihydroxybenzoate) Synonym
- Hamamelitannin Synonym
- Ribose, 2-C-(hydroxymethyl)-, 21,5-digallate, D- Synonym
- Gallic acid, 21,5-diester with 2-C-(hydroxymethyl)-D-ribose Synonym
- 2′,5-Di-O-galloyl-D-hamamelose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 484.37 g/mol | CAS Common Chemistry |
| 484.36600000000027 g/mol | RDKit | |
| 484.366 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)(COC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)COC(=O)C2=CC(O)=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2/t14-,17-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STINYPFJROKCKD-WIBUTAKZSA-N | CAS Common Chemistry |
| Melting Point | 217-223 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Hamamelitannin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 251.73999999999995 Ų | RDKit |
| 251.74 Ų | RDKit | |
| LogP | -1.4142000000000003 | RDKit |
| -1.4142 | RDKit | |
| Molar Refractivity | 106.46519999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 484.08530531999986 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 484.37 g/mol. Edit any field — others recompute live.
