[(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162658271
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| Compound Synonyms | CHEMBL4759533 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAQJZMZCFFUHCO-WEBBBPFCSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.165 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.573 |
| Compound Name | [(3S)-2-[(1S,4S,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2562512 |
| Inchi | InChI=1S/C22H30O6/c1-8-13(4)21(25)27-17(10-9-12(2)3)14(5)16-11-18-22(7,28-18)20(24)19(16)26-15(6)23/h8-9,16-19H,5,10-11H2,1-4,6-7H3/b13-8-/t16?,17-,18-,19-,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)C(=C)C1C[C@H]2[C@](O2)(C(=O)[C@H]1OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients