methyl (1E,3Z,6S,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
PubChem CID: 162925724
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| Topological Polar Surface Area | 39.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1E,3Z,6S,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQBKEKGILPGMIT-KMUUWMLLSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -5.698 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.445 |
| Compound Name | methyl (1E,3Z,6S,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.285269066666666 |
| Inchi | InChI=1S/C21H28O3/c1-16-8-9-17(2)21(3,13-10-18-11-14-24-15-18)12-6-5-7-19(16)20(22)23-4/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3/b6-5-,19-7+/t17-,21-/m1/s1 |
| Smiles | C[C@@H]1CCC(=C)/C(=C\C=C/C[C@]1(C)CCC2=COC=C2)/C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients