(6S,7R,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-6,8-diol
PubChem CID: 162980636
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7R,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-6,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQOTXJRWMCMWBT-XUVXKRRUSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.266 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.097 |
| Compound Name | (6S,7R,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-6,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.11420148888889 |
| Inchi | InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,18-19,22-23H,4-5,8-9H2,1H3/t18-,19+,20+/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@]14[C@H](C5=C([C@H]4O)C6=C(C=C5)OCO6)O)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients