[(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 24897605
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL509899 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPNFKKAWUVTMHW-BBJMFWAYSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.882 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.599 |
| Compound Name | [(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4856982352941195 |
| Inchi | InChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3/t14-,18+,19-,20-,21-,22-,25+,26-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients