(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate
PubChem CID: 70698241
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:69894, Q27138238, (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCRWAFVWZAWSSH-CLKWJJAWSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -5.458 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.285 |
| Compound Name | (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.693930165217391 |
| Inchi | InChI=1S/C19H26O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h9-10,12-13,17H,6-8H2,1-5H3/t12-,13-,17+,19+/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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients