(6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one
PubChem CID: 162881961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGNFHYJLMKPGRE-PPRPKMEESA-N |
| Fcsp3 | 0.65 |
| Logs | -4.819 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.854 |
| Compound Name | (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydrobenzo[h][1]benzofuran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.297504565217391 |
| Inchi | InChI=1S/C20H26O3/c1-14-6-10-20-16(17(21)13-23-20)4-3-5-18(20)19(14,2)9-7-15-8-11-22-12-15/h4,8,11-12,14,18H,3,5-7,9-10,13H2,1-2H3/t14-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23[C@@H]([C@@]1(C)CCC4=COC=C4)CCC=C2C(=O)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients