[(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
PubChem CID: 71539187
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C12H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMFBKNNLBAHSRT-MVWJERBFSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.431 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.239 |
| Compound Name | [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 270.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9244536105263155 |
| Inchi | InChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)10(15)18-5-12(17)6-19-11(16)9(12)14/h1-4,9,11,13-14,16-17H,5-6H2/t9-,11+,12+/m0/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O)O)(COC(=O)C2=CC=C(C=C2)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