[(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate
PubChem CID: 162846604
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPBIVEZQZLZRFV-FJSJVJHUSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.624 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.265 |
| Compound Name | [(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8342218 |
| Inchi | InChI=1S/C20H28O5/c1-6-12(3)18(21)23-15-10-8-11(2)7-9-14-13(4)19(22)24-16(14)17-20(15,5)25-17/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15+,16+,17-,20-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1C/C=C(/CC[C@@H]2[C@@H]([C@@H]3[C@@]1(O3)C)OC(=O)C2=C)\C |
| Nring | 3.0 |
| 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