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Hamamelitannin
CAS: 469-32-9 | C20H20O14
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
469-32-9
Molecular Formula:
C20H20O14
Molecular Mass:
484.37 g/mol
Names and Synonyms:
Hamamelitannin
D-Ribose, 2-C-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-, 5-(3,4,5-trihydroxybenzoate)
Hamamelitannin
Ribose, 2-C-(hydroxymethyl)-, 21,5-digallate, D-
Gallic acid, 21,5-diester with 2-C-(hydroxymethyl)-D-ribose
2′,5-Di-O-galloyl-D-hamamelose
Identifiers:
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:
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
Key Properties
Melting Point
217-223 °C (decomp) @ Solvent: Water
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 | 484.37 g/mol | CAS Common Chemistry |
| 484.36600000000027 g/mol | RDKit | |
| 484.08530531999986 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 |
| LogP | -1.4142000000000003 | RDKit |
| Molar Refractivity | 106.46519999999998 | RDKit |
