[1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-2-oxobutyl] acetate
PubChem CID: 90670466
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| Compound Synonyms | CHEMBL3234604 |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | [1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-2-oxobutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRGBXVVSPJQVPJ-VDZZXDNDSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.266 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.281 |
| Compound Name | [1-[(1S,2S)-2-[3-(furan-3-yl)propanoyl]-2,6,6-trimethylcyclohexyl]-2-oxobutyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2624936370370365 |
| Inchi | InChI=1S/C22H32O5/c1-6-17(24)19(27-15(2)23)20-21(3,4)11-7-12-22(20,5)18(25)9-8-16-10-13-26-14-16/h10,13-14,19-20H,6-9,11-12H2,1-5H3/t19?,20-,22+/m0/s1 |
| Smiles | CCC(=O)C([C@@H]1[C@@](CCCC1(C)C)(C)C(=O)CCC2=COC=C2)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all