[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 44598262
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1796140, (Acetoxy-hydroxy-tetramethyl-[?]yl) (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQECEDMGMJXABR-HWHZAUSRSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.885 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.391 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.884372400000001 |
| Inchi | InChI=1S/C26H34O6/c1-16-11-13-20(30-17(2)27)25(5)21(15-19-23(29)26(16,25)32-24(19,3)4)31-22(28)14-12-18-9-7-6-8-10-18/h6-10,12,14,16,19-21,23,29H,11,13,15H2,1-5H3/b14-12+/t16-,19-,20+,21+,23-,25+,26-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients