(5R)-5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 162985719
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R)-5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKIFTXQTBJZSEZ-UXHICEINSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.753 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.96 |
| Compound Name | (5R)-5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 411.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 411.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.565014800000001 |
| Inchi | InChI=1S/C23H25NO6/c1-12-17-14(6-7-15(25-3)21(17)26-4)20(30-12)19-18-13(8-9-24(19)2)10-16-22(23(18)27-5)29-11-28-16/h6-7,10,19-20H,1,8-9,11H2,2-5H3/t19-,20+/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C)O4)C(=C(C=C5)OC)OC)OC)OCO3 |
| Nring | 3.0 |
| 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