(1R,5'S,6R,8S,9R,10R)-5'-(furan-3-yl)-6-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
PubChem CID: 21585543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5'S,6R,8S,9R,10R)-5'-(furan-3-yl)-6-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLQJYGFATWOSDL-VWMCHJKXSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.125 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.191 |
| Compound Name | (1R,5'S,6R,8S,9R,10R)-5'-(furan-3-yl)-6-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6681506000000006 |
| Inchi | InChI=1S/C19H20O6/c1-9-4-14-16-12(17(21)24-14)5-11(20)6-13(16)19(9)7-15(25-18(19)22)10-2-3-23-8-10/h2-3,8-9,11,13-15,20H,4-7H2,1H3/t9-,11+,13+,14-,15+,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2C3=C(C[C@@H](C[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)C(=O)O2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients