1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one
PubChem CID: 503963
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| Compound Synonyms | 1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQMNEXSNDKWUSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.724 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.259 |
| Compound Name | 1,2-Dimethoxy-7-methyl-5H,6H,8H,11H,14H-benzo[1'',2''-4',5']azecino[9',8'-2,1]benzo[4,5-d]1,3-dioxolan-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.16687428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-13-4-5-17(24-2)21(25-3)20(13)16(23)8-14-9-18-19(27-12-26-18)10-15(14)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 |
| Smiles | CN1CCC2=C(C(=O)CC3=CC4=C(C=C3C1)OCO4)C(=C(C=C2)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients