[(2R,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 162970042
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBKABLKRAVQMPE-ICDNYITMSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -1.877 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.577 |
| Compound Name | [(2R,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1917664705882367 |
| Inchi | InChI=1S/C23H26O11/c24-11-18-20(30)21(31)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22+,23+/m0/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients