[(3S)-2-[(1S,2R,4S,6S)-2,4-diacetyloxy-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: 162646406
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| Compound Synonyms | CHEMBL4742803 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S)-2-[(1S,2R,4S,6S)-2,4-diacetyloxy-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 | 3.7 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCWNIRCWJUACBO-PIKIMXKDSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.747 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.649 |
| Compound Name | [(3S)-2-[(1S,2R,4S,6S)-2,4-diacetyloxy-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 | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.232074400000001 |
| Inchi | InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17-,18?,19-,20+,22-,24+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)C(=C)C1[C@H]([C@H]2[C@](O2)(C(=O)[C@H]1OC(=O)C)C)OC(=O)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