(3R)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID: 70897566
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| Compound Synonyms | SCHEMBL13394629 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H21NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMGZCSKYOKDBES-SJLPKXTDSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.57 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.937 |
| Compound Name | (3R)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.132 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9238806965517252 |
| Inchi | InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients