(3aR,4R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methylidene-4-[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-carbaldehyde
PubChem CID: 162827641
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methylidene-4-[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFSMIRMMRPYSGZ-VLUJHMGDSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.871 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.32 |
| Compound Name | (3aR,4R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-3-methylidene-4-[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9717846000000008 |
| Inchi | InChI=1S/C21H26O6/c1-5-11(2)13(4)26-16-8-14(9-22)15-6-7-21(25,10-23)18(15)19-17(16)12(3)20(24)27-19/h5,8-9,15-19,23,25H,3-4,6-7,10H2,1-2H3/b11-5-/t15-,16+,17+,18-,19-,21+/m0/s1 |
| Smiles | C/C=C(/C)\C(=C)O[C@@H]1C=C([C@@H]2CC[C@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CO)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients