[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 11525027
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C20H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEEBIXBFIAEQFZ-AJAJDKFCSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.375 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.597 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2784112064516133 |
| Inchi | InChI=1S/C20H26O11/c21-8-11-14(23)17(26)19(29-11)28-9-12-15(24)16(25)18(27)20(30-12)31-13(22)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-21,23-27H,8-9H2/b7-6+/t11-,12-,14+,15-,16+,17-,18-,19+,20+/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vellozia Candida (Plant) Rel Props:Source_db:cmaup_ingredients