5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 2-methylpropanoate
PubChem CID: 75581908
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 2-methylpropanoate |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIFCMNAQMNUNKD-UHFFFAOYSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.373 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.438 |
| Compound Name | 5-(5-Hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.944353600000001 |
| Inchi | InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3 |
| Smiles | CC1=C(C(C2C(C1)OC(=O)C2=C)OC(=O)C(C)C)C(C)CCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients