[(3aR,4R,9R,9bS)-6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 101731295
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,9R,9bS)-6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZDKUKMZUCFJGP-FQGWTXNMSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.229 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.003 |
| Compound Name | [(3aR,4R,9R,9bS)-6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6422180000000006 |
| Inchi | InChI=1S/C20H22O6/c1-5-10(2)18(22)25-14-8-12(9-21)13-6-7-20(4,24)16(13)17-15(14)11(3)19(23)26-17/h5-7,9,14-17,24H,3,8H2,1-2,4H3/b10-5-/t14-,15-,16?,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C=C[C@@](C2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients