[(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-methoxybenzoate
PubChem CID: 71539186
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C13H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEXIZLUORLROGU-CYZMBNFOSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.921 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.883 |
| Compound Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-methoxybenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1353367999999997 |
| Inchi | InChI=1S/C13H16O7/c1-18-9-4-2-8(3-5-9)11(15)19-6-13(17)7-20-12(16)10(13)14/h2-5,10,12,14,16-17H,6-7H2,1H3/t10-,12+,13+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O)O |
| 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