(1S,3R,4S,7R,9R,10R)-7-(furan-3-yl)-3-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
PubChem CID: 162880875
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 | (1S,3R,4S,7R,9R,10R)-7-(furan-3-yl)-3-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCFZFECEGOZSEN-OQTPBVATSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.992 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.675 |
| Compound Name | (1S,3R,4S,7R,9R,10R)-7-(furan-3-yl)-3-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-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 | -3.442425692307693 |
| Inchi | InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)16(19)13(21)7-20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-6,9,13-16,21H,2,4,7-8,10H2,1H3/t13-,14-,15-,16+,19-,20-/m1/s1 |
| Smiles | C[C@]12C[C@@H](OC(=O)[C@@H]1[C@@H](C[C@]34[C@@H]2CCC=C3C(=O)OC4)O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients