(1R,5'S,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
PubChem CID: 162929093
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5'S,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLVPVNMSPILFPC-LHHMWYHVSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.768 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.018 |
| Compound Name | (1R,5'S,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.357525692307693 |
| Inchi | InChI=1S/C20H22O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-16,21H,2,4,7-8,10H2,1H3/t11-,14+,15+,16-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@]3([C@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients