[(4Z,8R,10E)-8-(3-acetyloxyprop-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: 163187904
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4Z,8R,10E)-8-(3-acetyloxyprop-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 | 5.2 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGVIOMRWMNDQCQ-LZLNYOMDSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -5.47 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.827 |
| Compound Name | [(4Z,8R,10E)-8-(3-acetyloxyprop-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 | 428.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.2669826387096785 |
| Inchi | InChI=1S/C26H36O5/c1-5-7-26(28)31-17-22-8-6-9-23-15-25(30-18-23)14-19(2)10-12-24(13-11-22)20(3)16-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3/b19-10+,22-8-/t24-/m0/s1 |
| Smiles | CCCC(=O)OC/C/1=C\CCC2=COC(=C2)C/C(=C/C[C@@H](CC1)C(=C)COC(=O)C)/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