[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101794216
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPSLOJNTSSQWHP-NKSQJKDXSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.303 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.475 |
| Compound Name | [(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.541317200000001 |
| Inchi | InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,11,14-16,18,21H,7-8H2,1-4H3/b9-5+/t11-,14-,15+,16-,18-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C(=O)O3)C)C(=CC2=O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients