[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate
PubChem CID: 10552074
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZYVPFYICSPJSG-YCWNNZFFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.553 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.734 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.908213436363637 |
| Inchi | InChI=1S/C21H20O12/c22-6-13-16(27)17(28)18(29)21(32-13)33-20(30)15-14-11(26)4-8(23)5-12(14)31-19(15)7-1-2-9(24)10(25)3-7/h1-5,13,16-18,21-29H,6H2/t13-,16-,17+,18-,21+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C3=C(C=C(C=C3O2)O)O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients