[(1S,2R,4S,5R,6R,7S,9R)-4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 44584405
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| Compound Synonyms | CHEMBL462953 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R)-4,5-diacetyloxy-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 | 4.6 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDSYWOBYNHCLFJ-APJLSUTCSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.955 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.577 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R)-4,5-diacetyloxy-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 | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.360208942857144 |
| Inchi | InChI=1S/C28H36O7/c1-17-14-22(32-18(2)29)25(33-19(3)30)27(6)23(15-21-16-28(17,27)35-26(21,4)5)34-24(31)13-12-20-10-8-7-9-11-20/h7-13,17,21-23,25H,14-16H2,1-6H3/b13-12+/t17-,21-,22+,23+,25+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients