[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 14805984
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| Compound Synonyms | CHEMBL1796142, [Acetoxy(tetramethyl)[?]yl] (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-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 | 5.0 |
| Molecular Formula | C26H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQWLBHRONRCNFM-FAIVHPIASA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -5.431 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.848 |
| Compound Name | [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-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 | 426.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.400754406451615 |
| Inchi | InChI=1S/C26H34O5/c1-17-11-13-21(29-18(2)27)25(5)22(15-20-16-26(17,25)31-24(20,3)4)30-23(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17,20-22H,11,13,15-16H2,1-5H3/b14-12+/t17-,20-,21+,22+,25+,26+/m1/s1 |
| Smiles | C[C@@H]1CC[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 |
| 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