[(4Z,8S,10E)-8-(3-butanoyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate
PubChem CID: 163027157
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4Z,8S,10E)-8-(3-butanoyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRDQGQBHRFWIQU-QKSPPNDISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.721 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.319 |
| Compound Name | [(4Z,8S,10E)-8-(3-butanoyloxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.824583812121215 |
| Inchi | InChI=1S/C28H40O5/c1-5-8-27(29)32-18-22(4)25-14-12-21(3)16-26-17-24(20-31-26)11-7-10-23(13-15-25)19-33-28(30)9-6-2/h10,12,17,20,25H,4-9,11,13-16,18-19H2,1-3H3/b21-12+,23-10-/t25-/m1/s1 |
| Smiles | CCCC(=O)OC/C/1=C\CCC2=COC(=C2)C/C(=C/C[C@H](CC1)C(=C)COC(=O)CCC)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients