[(3aR,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] 3-methylbutanoate
PubChem CID: 163043952
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWNIBVJIUHRJJG-IECFSIQFSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.557 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.491 |
| Compound Name | [(3aR,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6154288 |
| Inchi | InChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3/t14-,15-,16+,17-,18+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)C[C@H]3[C@@H](CC2=C)OC(=O)C3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients