[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
PubChem CID: 14190083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKMDXLNHYGVDON-AFHBHXEDSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.194 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.226 |
| Compound Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.013695466666666 |
| Inchi | InChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h9-10,13-14,19H,6-8H2,1-5H3/t13-,14-,19+,20+/m0/s1 |
| Smiles | C[C@H]1CCC[C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Formosana (Plant) Rel Props:Source_db:cmaup_ingredients