[(2E,3S)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163082181
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2E,3S)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRUKFIOHLWDQNH-SGUDHRSHSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.894 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.252 |
| Compound Name | [(2E,3S)-2-[(5R)-3-acetyloxy-5-hydroxy-4-methyl-2-oxocyclohex-3-en-1-ylidene]-6-methylhept-5-en-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.000951200000001 |
| Inchi | InChI=1S/C22H30O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)21(20(17)25)27-16(7)23/h8-9,18-19,24H,10-11H2,1-7H3/b13-8-,17-14+/t18-,19+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)/C(=C/1\C[C@H](C(=C(C1=O)OC(=O)C)C)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients