(1S)-7-methoxy-2-methyl-7'-methylidenespiro[3,4-dihydroisoquinoline-1,6'-5H-cyclopenta[f][1,3]benzodioxole]-6-ol
PubChem CID: 101710083
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-7-methoxy-2-methyl-7'-methylidenespiro[3,4-dihydroisoquinoline-1,6'-5H-cyclopenta[f][1,3]benzodioxole]-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RARMOIOEHIFDER-NRFANRHFSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.463 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.008 |
| Compound Name | (1S)-7-methoxy-2-methyl-7'-methylidenespiro[3,4-dihydroisoquinoline-1,6'-5H-cyclopenta[f][1,3]benzodioxole]-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.291330861538462 |
| Inchi | InChI=1S/C21H21NO4/c1-12-15-8-20-19(25-11-26-20)7-14(15)10-21(12)16-9-18(24-3)17(23)6-13(16)4-5-22(21)2/h6-9,23H,1,4-5,10-11H2,2-3H3/t21-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@]13CC4=CC5=C(C=C4C3=C)OCO5)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ochotensis (Plant) Rel Props:Source_db:cmaup_ingredients