[(3aR,4R,6R,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] furan-3-carboxylate
PubChem CID: 162910472
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| Topological Polar Surface Area | 78.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6R,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] furan-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MBOFXHVWIFULMC-OOBKVVHMSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.199 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.542 |
| Compound Name | [(3aR,4R,6R,6aR,9aR,9bR)-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2853264923076924 |
| Inchi | InChI=1S/C20H20O6/c1-10-3-4-13-15(10)17-16(11(2)18(21)26-17)14(7-20(13)9-24-20)25-19(22)12-5-6-23-8-12/h3,5-6,8,13-17H,2,4,7,9H2,1H3/t13-,14-,15+,16-,17-,20+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](C[C@]24CO4)OC(=O)C5=COC=C5)C(=C)C(=O)O3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients