(7S,10S)-7-hydroperoxy-10-hydroxy-2,10-dimethyl-6-methylidenedodeca-2,11-dien-4-one
PubChem CID: 162895197
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,10S)-7-hydroperoxy-10-hydroxy-2,10-dimethyl-6-methylidenedodeca-2,11-dien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIRFHQRSPGKCFP-LSDHHAIUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.328 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.011 |
| Compound Name | (7S,10S)-7-hydroperoxy-10-hydroxy-2,10-dimethyl-6-methylidenedodeca-2,11-dien-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4784885999999995 |
| Inchi | InChI=1S/C15H24O4/c1-6-15(5,17)8-7-14(19-18)12(4)10-13(16)9-11(2)3/h6,9,14,17-18H,1,4,7-8,10H2,2-3,5H3/t14-,15+/m0/s1 |
| Smiles | CC(=CC(=O)CC(=C)[C@H](CC[C@@](C)(C=C)O)OO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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