[(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 5321981
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUGXECYJWAHENH-PQWQBGBSSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.586 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.786 |
| Compound Name | [(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.291855800000001 |
| Inchi | InChI=1S/C22H34O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13-14,16-18,20H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17?,18-,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](C2CC(=O)C(C2C[C@@H]1C(C)(C)OC(=O)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients