(1S,5S,5aS,7R,8aR,9S)-1,5,9-trihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID: 162910623
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5S,5aS,7R,8aR,9S)-1,5,9-trihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C15H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABPCODKOWLJTGL-BSWOEIIGSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.837 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.052 |
| Compound Name | (1S,5S,5aS,7R,8aR,9S)-1,5,9-trihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9621770000000001 |
| Inchi | InChI=1S/C15H22O6/c1-14(6-16)3-7-9(5-14)15(2,20)4-8-10(11(7)17)13(19)21-12(8)18/h7,9,11,13,16-17,19-20H,3-6H2,1-2H3/t7-,9+,11+,13+,14-,15+/m1/s1 |
| Smiles | C[C@]1(C[C@@H]2[C@H](C1)[C@@](CC3=C([C@H]2O)[C@H](OC3=O)O)(C)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients