[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 11551069
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQIXENSCQIXIKS-ZKCHJGMBSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.848 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.494 |
| Compound Name | [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9712071714285715 |
| Inchi | InChI=1S/C15H18O6/c1-9-12(17)13(18)14(19)15(20-9)21-11(16)8-7-10-5-3-2-4-6-10/h2-9,12-15,17-19H,1H3/b8-7+/t9-,12-,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)/C=C/C2=CC=CC=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vellozia Candida (Plant) Rel Props:Source_db:cmaup_ingredients