[(1S,2S,6R)-5,6-diacetyloxy-1-hydroxy-2-(2-hydroxyethoxy)cyclohex-3-en-1-yl]methyl benzoate
PubChem CID: 5315148
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,6R)-5,6-diacetyloxy-1-hydroxy-2-(2-hydroxyethoxy)cyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUDRMMUDHLPHOD-DLZDZTESSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.665 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.284 |
| Compound Name | [(1S,2S,6R)-5,6-diacetyloxy-1-hydroxy-2-(2-hydroxyethoxy)cyclohex-3-en-1-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9819020482758631 |
| Inchi | InChI=1S/C20H24O9/c1-13(22)28-16-8-9-17(26-11-10-21)20(25,18(16)29-14(2)23)12-27-19(24)15-6-4-3-5-7-15/h3-9,16-18,21,25H,10-12H2,1-2H3/t16?,17-,18+,20-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(C=C[C@@H]([C@]1(COC(=O)C2=CC=CC=C2)O)OCCO)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Boniana (Plant) Rel Props:Source_db:cmaup_ingredients