[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 102369742
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C16H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAQVRLITLGQXNW-PEZPLWPMSA-N |
| Fcsp3 | 0.375 |
| Logs | -0.853 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.352 |
| Compound Name | [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 372.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.4558904307692305 |
| Inchi | InChI=1S/C16H20O10/c17-6-11(20)14(23)16(25)15(24)12(21)7-26-13(22)4-2-8-1-3-9(18)10(19)5-8/h1-5,12,14-19,21,23-25H,6-7H2/b4-2+/t12-,14-,15-,16+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients