[(3aR,4R,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 162943429
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNPWRXLOAYTDQM-GMKVZWAMSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.798 |
| Compound Name | [(3aR,4R,6aS,9aR,9bS)-6a-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| 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 | -2.9250552000000005 |
| Inchi | InChI=1S/C19H24O5/c1-9(2)17(20)23-13-8-11(4)19(22)7-6-10(3)15(19)16-14(13)12(5)18(21)24-16/h6,9,13-16,22H,4-5,7-8H2,1-3H3/t13-,14-,15-,16+,19-/m1/s1 |
| Smiles | CC1=CC[C@@]2([C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)C(C)C)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients