[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 101318101
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FVFUKWZLGLEYBQ-XYFCJCGZSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7571234000000002 |
| Inchi | InChI=1S/C20H24O5/c1-5-13(9-21)20(23)24-15-8-11(3)14-7-6-10(2)16(14)18-17(15)12(4)19(22)25-18/h5-6,15-18,21H,4,7-9H2,1-3H3/b13-5-/t15-,16+,17-,18-/m1/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1CC(=C2CC=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)C |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H24O5 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients