[(1S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
PubChem CID: 5315150
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMCPYZQGIAIGLY-MMNRESRNSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.774 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.022 |
| Compound Name | [(1S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.018939230769231 |
| Inchi | InChI=1S/C18H20O8/c1-11(19)24-10-18(23)15(9-8-14(16(18)21)25-12(2)20)26-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14?,15-,16+,18-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](C=CC([C@H]1O)OC(=O)C)OC(=O)C2=CC=CC=C2)O |
| 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