(4S,6S,9S,11E)-6,12-dimethyl-9-prop-1-en-2-yl-5,15-dioxatricyclo[12.2.1.04,6]heptadeca-1(16),11,14(17)-triene
PubChem CID: 162918389
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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 | (4S,6S,9S,11E)-6,12-dimethyl-9-prop-1-en-2-yl-5,15-dioxatricyclo[12.2.1.04,6]heptadeca-1(16),11,14(17)-triene |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXMYPXXVMMCMHX-UAJUDQHZSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.632 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.389 |
| Compound Name | (4S,6S,9S,11E)-6,12-dimethyl-9-prop-1-en-2-yl-5,15-dioxatricyclo[12.2.1.04,6]heptadeca-1(16),11,14(17)-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 | -4.860422218181817 |
| Inchi | InChI=1S/C20H28O2/c1-14(2)17-7-5-15(3)11-18-12-16(13-21-18)6-8-19-20(4,22-19)10-9-17/h5,12-13,17,19H,1,6-11H2,2-4H3/b15-5+/t17-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\C[C@H](CC[C@]2([C@@H](O2)CCC3=COC(=C3)C1)C)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients