(1S,7R,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,13-diene-5,15-dione
PubChem CID: 162872747
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,7R,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,13-diene-5,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OURYNJADBMNMMT-YAJHFMINSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.525 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.242 |
| Compound Name | (1S,7R,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,13-diene-5,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.991625000000001 |
| Inchi | InChI=1S/C20H20O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h3,5-6,8,10,15-16H,2,4,7,9,11H2,1H3/t15-,16-,19+,20-/m1/s1 |
| Smiles | C[C@]12C[C@@H](OC(=O)C1=CC[C@]34[C@@H]2CCC=C3C(=O)OC4)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients