[(1R,2S,4S,5S,6S,7R)-5,6-diacetyloxy-1,2,7-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
PubChem CID: 162818126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,4S,5S,6S,7R)-5,6-diacetyloxy-1,2,7-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZNPJBMGWZIEBQ-IQBUSDBGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.062 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.567 |
| Compound Name | [(1R,2S,4S,5S,6S,7R)-5,6-diacetyloxy-1,2,7-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8229764482758637 |
| Inchi | InChI=1S/C21H24O8/c1-12(22)26-15-16(27-13(2)23)21(11-25-17(24)14-9-7-6-8-10-14)20(5,29-21)19(4)18(15,3)28-19/h6-10,15-16H,11H2,1-5H3/t15-,16-,18+,19+,20+,21-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@](O2)([C@]3([C@@]1(O3)C)C)C)COC(=O)C4=CC=CC=C4)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients