[(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101596866
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJHPTOGFYPFVNS-LOJWWPGCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.211 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.311 |
| Compound Name | [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.576894857142858 |
| Inchi | InChI=1S/C22H28O6/c1-7-11(2)21(25)28-15-9-8-13(4)22(6)17(15)18(24)19-16(12(3)10-26-19)20(22)27-14(5)23/h7,10,13,15,17,20H,8-9H2,1-6H3/b11-7-/t13-,15-,17-,20+,22+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@@H]1C(=O)C3=C([C@H]2OC(=O)C)C(=CO3)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients