(3S,3aR,4S,7R,10E,11aR)-7-hydroperoxy-4-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
PubChem CID: 14413698
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 | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aR,4S,7R,10E,11aR)-7-hydroperoxy-4-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWSOHBJCUUXYPK-BQEVQKMQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.155 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.825 |
| Compound Name | (3S,3aR,4S,7R,10E,11aR)-7-hydroperoxy-4-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1292831999999997 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-12(20-18)9(2)7-11(16)14-10(3)15(17)19-13(14)6-8/h6,10-14,16,18H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,14+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H](CC/C(=C/[C@H]2OC1=O)/C)OO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients