[(1S,2S,5S,6S,7R,8S,9R,12R)-7,8,12-triacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
PubChem CID: 56660075
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| Compound Synonyms | CHEMBL1796009, (Triacetoxy-hydroxy-tetramethyl-[?]yl) acetate |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-7,8,12-triacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFGATWSZJCRYIZ-FLWKJDGESA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.626 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.356 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-7,8,12-triacetyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.808793000000002 |
| Inchi | InChI=1S/C23H34O10/c1-11(24)29-15-9-10-21(7,28)23-18(31-13(3)26)16(20(5,6)33-23)17(30-12(2)25)19(22(15,23)8)32-14(4)27/h15-19,28H,9-10H2,1-8H3/t15-,16+,17-,18+,19-,21-,22-,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)C)OC(=O)C)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients