(3S,5S,7R,10E)-3,10-dimethyl-7-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-1(17),10,14-triene
PubChem CID: 21608184
Connections displayed (default: 10).
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| Topological Polar Surface Area | 25.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5S,7R,10E)-3,10-dimethyl-7-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-1(17),10,14-triene |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVIWYRNDJAVSDT-PVKFXVAVSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.964 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.114 |
| Compound Name | (3S,5S,7R,10E)-3,10-dimethyl-7-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-1(17),10,14-triene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.942322218181818 |
| Inchi | InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16-10-18(21-13-16)12-20(4)19(11-17)22-20/h6,10,13,17,19H,1,5,7-9,11-12H2,2-4H3/b15-6+/t17-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\CCC2=COC(=C2)C[C@]3([C@@H](O3)C[C@@H](CC1)C(=C)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients