[(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
PubChem CID: 56673912
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| Compound Synonyms | CHEMBL1796010, (diacetoxy-dihydroxy-tetramethyl-[?]yl) acetate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AABFKSBKMOPMPR-HTFIHRAASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.312 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.799 |
| Compound Name | [(1S,2S,5S,6R,7R,8S,9R,12R)-8,12-diacetyloxy-2,7-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.314763600000002 |
| Inchi | InChI=1S/C21H32O9/c1-10(22)27-13-8-9-19(6,26)21-17(29-12(3)24)14(18(4,5)30-21)15(28-11(2)23)16(25)20(13,21)7/h13-17,25-26H,8-9H2,1-7H3/t13-,14+,15-,16-,17+,19-,20-,21-/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)O)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