methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
PubChem CID: 163027981
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFBLOPUOIWLWAP-LWRJVXEFSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -6.168 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.219 |
| Compound Name | methyl (1E,3Z,6S,7R)-6-[(2R)-2-(furan-3-yl)-2-[(2R)-2-methylbutanoyl]oxyethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.035582638709678 |
| Inchi | InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H](C[C@@]1(C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)OC)C)C2=COC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients