[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 53249020
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| Compound Synonyms | CHEMBL1796139, [Diacetoxy(tetramethyl)[?]yl] (E)-3-phenylprop-2-enoate |
|---|---|
| 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,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHQKKMDLNZBZEJ-FPTXUMJCSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -5.137 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.389 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| 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/c1-17-12-14-22(32-18(2)29)27(6)23(34-24(31)15-13-20-10-8-7-9-11-20)16-21-25(33-19(3)30)28(17,27)35-26(21,4)5/h7-11,13,15,17,21-23,25H,12,14,16H2,1-6H3/b15-13+/t17-,21-,22+,23+,25-,27+,28-/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)OC(=O)C)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 - 2. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients