(3aR,5S)-6-methylspiro[3a,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-9H-[1,3]dioxolo[4,5-h]isochromene]-6'-one
PubChem CID: 163039892
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,5S)-6-methylspiro[3a,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-9H-[1,3]dioxolo[4,5-h]isochromene]-6'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLEOOFRGOLKPBS-XLIONFOSSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.337 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.614 |
| Compound Name | (3aR,5S)-6-methylspiro[3a,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-9H-[1,3]dioxolo[4,5-h]isochromene]-6'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9246578444444458 |
| Inchi | InChI=1S/C20H17NO6/c1-21-5-4-11-6-16-17(25-9-24-16)7-14(11)20(21)19(22)12-2-3-15-18(26-10-23-15)13(12)8-27-20/h2-4,6-7,17H,5,8-10H2,1H3/t17-,20+/m1/s1 |
| Smiles | CN1CC=C2C=C3[C@@H](C=C2[C@]14C(=O)C5=C(CO4)C6=C(C=C5)OCO6)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Erectum (Plant) Rel Props:Source_db:cmaup_ingredients