(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
PubChem CID: 162837504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWXIELKLUFUGQI-JWHAWATASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.344 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.475 |
| Compound Name | (2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8919530000000004 |
| Inchi | InChI=1S/C16H18O5/c1-6-9(17)3-7-5-16(2)14(21-16)13-12(20-13)8-4-10(11(6)7)19-15(8)18/h4,6-7,10-14H,3,5H2,1-2H3/t6-,7-,10+,11+,12+,13+,14-,16-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](CC1=O)C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mikania Scandens (Plant) Rel Props:Source_db:cmaup_ingredients