[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID: 101938831
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVHYLUJFQSYBEK-BOFPYLFWSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -5.392 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.677 |
| Compound Name | [(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.539048618181818 |
| Inchi | InChI=1S/C19H26O3/c1-11(2)18(20)22-17-16-12(3)10-21-15(16)9-14-8-6-7-13(4)19(14,17)5/h8,10-11,13,17H,6-7,9H2,1-5H3/t13-,17+,19+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients