[(1S,3R,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 11575639
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL496647 |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,3R,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYCPLJPOJZTHII-IOINDQDPSA-N |
| Fcsp3 | 0.68 |
| Logs | -4.296 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.565 |
| Compound Name | [(1S,3R,4R,6R)-4-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7283534000000005 |
| Inchi | InChI=1S/C25H36O6/c1-9-14(3)22(26)28-18(12-20-24(6,7)30-20)16(5)17-11-21-25(8,31-21)13-19(17)29-23(27)15(4)10-2/h9-10,17-21H,5,11-13H2,1-4,6-8H3/b14-9-,15-10-/t17-,18?,19-,20?,21-,25+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@H](O2)C[C@@H]1C(=C)C(CC3C(O3)(C)C)OC(=O)/C(=C\C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all