[(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101437950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKUVHZNURNJUHA-WTYIVBPCSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.411 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.494 |
| Compound Name | [(4aR,5S,8R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.933703765217391 |
| Inchi | InChI=1S/C20H28O3/c1-6-12(2)19(21)23-17-8-7-14(4)20(5)10-15-13(3)11-22-18(15)9-16(17)20/h6,11,14,16-17H,7-10H2,1-5H3/b12-6-/t14-,16-,17+,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1CC3=C(C2)C(=CO3)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients