[(4S,4aR,5R,6R,8aS)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
PubChem CID: 163006274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5R,6R,8aS)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRRSBSBOBMCFGX-SBJIJDAESA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.381 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.341 |
| Compound Name | [(4S,4aR,5R,6R,8aS)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.879321866666667 |
| Inchi | InChI=1S/C19H24O5/c1-9(2)18(22)24-17-14-10(3)8-23-16(14)15(21)12-6-7-13(20)11(4)19(12,17)5/h8,11-13,17,20H,1,6-7H2,2-5H3/t11-,12+,13+,17+,19+/m0/s1 |
| Smiles | C[C@H]1[C@@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C(=C)C)C)O |
| 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