(5S,6aR,7S,8R,10aR)-5-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID: 163086423
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,6aR,7S,8R,10aR)-5-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIYUVACHWWSUHM-DSPNZHBSSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.94 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.083 |
| Compound Name | (5S,6aR,7S,8R,10aR)-5-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.358522600000001 |
| Inchi | InChI=1S/C20H26O5/c1-12-3-6-20-11-25-18(23)15(20)8-14(21)9-16(20)19(12,2)5-4-13-7-17(22)24-10-13/h7-8,12,14,16,21H,3-6,9-11H2,1-2H3/t12-,14-,16-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23COC(=O)C2=C[C@H](C[C@@H]3[C@@]1(C)CCC4=CC(=O)OC4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients