3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one
PubChem CID: 162904902
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C20H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVUGIBKPEMYUNZ-ROUUACIJSA-N |
| Fcsp3 | 0.85 |
| Logs | -5.741 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.381 |
| Compound Name | 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5471372 |
| Inchi | InChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1 |
| Smiles | C[C@H](CCCC1=CC(=O)OC1)CCC[C@@H](C)CCCC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients