[(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] 2,3-dimethyloxirane-2-carboxylate
PubChem CID: 101731297
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| 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] 2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGEYSJZTBIOROY-CZNWKUDKSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.548 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.265 |
| 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] 2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1870118000000005 |
| Inchi | InChI=1S/C20H22O7/c1-9-14-13(25-18(23)20(4)10(2)27-20)7-11(8-21)12-5-6-19(3,24)15(12)16(14)26-17(9)22/h5-6,8,10,13-16,24H,1,7H2,2-4H3/t10?,13-,14-,15?,16+,19-,20?/m1/s1 |
| Smiles | CC1C(O1)(C)C(=O)O[C@@H]2CC(=C3C=C[C@@](C3[C@@H]4[C@@H]2C(=C)C(=O)O4)(C)O)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients