[(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
PubChem CID: 162892669
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLVFBEGPYMTPBV-QHJVRGJGSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.447 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.142 |
| Compound Name | [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3471552 |
| Inchi | InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-16,20H,1,3-4,6-8H2,2,5H3/t12-,13+,14+,15+,16-,19-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]1C(=C)CC[C@H]3O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients