[(1S,3S,6S)-1-methyl-4-[(3S)-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162647584
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4745936 |
|---|---|
| Topological Polar Surface Area | 82.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3S,6S)-1-methyl-4-[(3S)-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHQDGAVTKPJFMS-AUFIPBSTSA-N |
| Fcsp3 | 0.56 |
| Logs | -4.617 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.267 |
| Compound Name | [(1S,3S,6S)-1-methyl-4-[(3S)-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.1946542 |
| Inchi | InChI=1S/C25H34O6/c1-9-15(5)23(27)29-19(12-11-14(3)4)17(7)18-13-20-25(8,31-20)22(26)21(18)30-24(28)16(6)10-2/h9-11,18-21H,7,12-13H2,1-6,8H3/b15-9-,16-10-/t18?,19-,20-,21-,25-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C(C[C@H]2[C@@](C1=O)(O2)C)C(=C)[C@H](CC=C(C)C)OC(=O)/C(=C\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients