dimethyl (2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioate
PubChem CID: 101718253
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | dimethyl (2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C15H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUZPULBJXZQHRK-NOOOWODRSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.182 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.046 |
| Compound Name | dimethyl (2S,3R,4S,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9452858444444444 |
| Inchi | InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3/t9-,10+,11+,12-/m1/s1 |
| Smiles | COC(=O)[C@H]([C@@H]([C@@H]([C@H](C(=O)OC)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients