Hamamelitannin | SBID = 2102 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 244.0 | ||
| Ertl TPSA/Å2: | 243.9 | ||
| Hydrophilicity (PubChem XLogP): | -1.1 | ||
| Hydrophilicity (Cheng XLogP3): | -1.05 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 9.0 | ||
| Number of H-Bond Acceptors: | 14.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 335.3 | ||
| Sum Formula: | C20H20O14 | ||
| M / g/mol: | 484.4 | ||
| Complexity: | 710.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest
- Name: Hamamelitannin
- Preferred Abbreviation: Hamamelitannin
- IUPAC Name: [(2S,3S,4S)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
- CAS:
- CID: 44584241
- InChiKey: FEPAFOYQTIEEIS-WZKFEGCESA-N
- InChi: InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m0/s1
- CanoSmiles: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
- IsoSmiles: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
