[(3S)-2-[(1R,2S,3S,4R,6R)-4-acetyloxy-2-hydroxy-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: 162999057
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S)-2-[(1R,2S,3S,4R,6R)-4-acetyloxy-2-hydroxy-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 | 3.1 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTVBUJOKRXFMAK-YRJJXZDESA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.298 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.835 |
| Compound Name | [(3S)-2-[(1R,2S,3S,4R,6R)-4-acetyloxy-2-hydroxy-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 | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.744345000000001 |
| Inchi | InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8-/t15-,16-,17-,18+,20+,22-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)C(=C)[C@H]1[C@@H]([C@@H]2[C@@](O2)(C(=O)[C@@H]1OC(=O)C)C)O |
| 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