(3aS,4R,5E,9R,11aS)-9-hydroperoxy-4-hydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
PubChem CID: 14191265
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5E,9R,11aS)-9-hydroperoxy-4-hydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SUOIJKKBQZQUME-RFPYWGSLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.336 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.13 |
| Compound Name | (3aS,4R,5E,9R,11aS)-9-hydroperoxy-4-hydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.047484 |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-13-14(11(16)6-8)10(3)15(17)19-13/h6,11-14,16,18H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](CC(=C)[C@@H](CC1)OO)OC(=O)C2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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