[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID: 5322109
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| Compound Synonyms | C16H22O10 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| 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] 3,4,5-trimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRWNMJBTANFMHA-VBTGVMJWSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.581 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.195 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 374.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5924896307692311 |
| Inchi | InChI=1S/C16H22O10/c1-22-8-4-7(5-9(23-2)14(8)24-3)15(21)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients