methyl (E,5S,7R)-5,7-dihydroxyoct-2-enoate
PubChem CID: 11687023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (E,5S,7R)-5,7-dihydroxyoct-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C9H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDDVHVHAPPZGRH-UPULXCRASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.322 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.268 |
| Compound Name | methyl (E,5S,7R)-5,7-dihydroxyoct-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 188.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 188.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8125825999999999 |
| Inchi | InChI=1S/C9H16O4/c1-7(10)6-8(11)4-3-5-9(12)13-2/h3,5,7-8,10-11H,4,6H2,1-2H3/b5-3+/t7-,8+/m1/s1 |
| Smiles | C[C@H](C[C@H](C/C=C/C(=O)OC)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients