(5R,8'S)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
PubChem CID: 11728283
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4176125, BDBM50286641 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,8'S)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQZZTMXCHPNTCL-PMACEKPBSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.743 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.557 |
| Compound Name | (5R,8'S)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.62460228888889 |
| Inchi | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3/t19-,20-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@]14[C@H](C5=C(C4=O)C=CC6=C5OCO6)O)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients