[(3R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-2-oxooxolan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 10618352
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-2-oxooxolan-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | True |
| Molecular Formula | C14H14O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTDWLEXEERIYFQ-UKKRHICBSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(3R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-2-oxooxolan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.054 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.054 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 358.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.660081 |
| Inchi | InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3/t8-,9-,10+,11+/m0/s1 |
| Smiles | COC(=O)[C@H]([C@H]1[C@@H]([C@H](C(=O)O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients