(E)-8-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2,6-dimethyloct-6-ene-2,3-diol
PubChem CID: 12967204
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| Topological Polar Surface Area | 94.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-8-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2,6-dimethyloct-6-ene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H29NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTGOUHPHIRZGKO-GXDHUFHOSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.655 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.137 |
| Compound Name | (E)-8-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-2,6-dimethyloct-6-ene-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 415.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.605979866666668 |
| Inchi | InChI=1S/C23H29NO6/c1-14(6-9-18(25)23(2,3)26)10-12-29-17-8-7-15-19(21(17)28-5)24-22-16(11-13-30-22)20(15)27-4/h7-8,10-11,13,18,25-26H,6,9,12H2,1-5H3/b14-10+ |
| Smiles | C/C(=C\COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)/CCC(C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients