[(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate
PubChem CID: 71539185
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C14H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJSRYIULQZEEDD-IACUBPJLSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.828 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.758 |
| Compound Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2164161818181813 |
| Inchi | InChI=1S/C14H18O8/c1-19-9-4-3-8(5-10(9)20-2)12(16)21-6-14(18)7-22-13(17)11(14)15/h3-5,11,13,15,17-18H,6-7H2,1-2H3/t11-,13+,14+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients