(3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID: 12111491
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJZPPCNENYYPMA-BBVKGEMHSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.251 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.717 |
| Compound Name | (3R,3aR,6S,6aS,9aR,9bR)-3-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5434839999999994 |
| Inchi | InChI=1S/C15H20O5/c1-7-3-4-9-13(20-14(18)15(9,2)19)12-8(6-16)5-10(17)11(7)12/h5,7,9,11-13,16,19H,3-4,6H2,1-2H3/t7-,9+,11+,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C(=O)C=C3CO)OC(=O)[C@]2(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients