(5S)-5-[(6R,8S)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 155533358
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| Compound Synonyms | CHEMBL4468989 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S)-5-[(6R,8S)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIZCEHHTZQAOQV-VWPQPMDRSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.066 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.116 |
| Compound Name | (5S)-5-[(6R,8S)-8-ethoxy-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 397.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.151054296551726 |
| Inchi | InChI=1S/C22H23NO6/c1-3-24-22-18-13(4-5-15-21(18)28-11-25-15)20(29-22)19-14-9-17-16(26-10-27-17)8-12(14)6-7-23(19)2/h4-5,8-9,19-20,22H,3,6-7,10-11H2,1-2H3/t19-,20+,22-/m0/s1 |
| Smiles | CCO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H](O1)[C@@H]4C5=CC6=C(C=C5CCN4C)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients