[(1R,5S,6R,7R,8R)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID: 11429497
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5S,6R,7R,8R)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVDQUJSTRADHSU-BJFHDURASA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.261 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.218 |
| Compound Name | [(1R,5S,6R,7R,8R)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9136236482758626 |
| Inchi | InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22-,23+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]2[C@H]([C@@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients