5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 5317792
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHIGEHDHOQLBHS-QWAKEFERSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -7.282 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.605 |
| Compound Name | 5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 425.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.869233812903227 |
| Inchi | InChI=1S/C24H27NO6/c1-12-14-9-10-25(3)19(18(14)23(28-6)24-20(12)29-11-30-24)21-15-7-8-16(26-4)22(27-5)17(15)13(2)31-21/h7-8,19,21H,2,9-11H2,1,3-6H3/t19?,21-/m0/s1 |
| Smiles | CC1=C2CCN(C(C2=C(C3=C1OCO3)OC)[C@@H]4C5=C(C(=C)O4)C(=C(C=C5)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients