2-[(4Z,8R,10E)-5-(acetyloxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl butanoate
PubChem CID: 162992727
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 | 2-[(4Z,8R,10E)-5-(acetyloxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYZOFJJZDAYDND-LZLNYOMDSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -5.47 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.827 |
| Compound Name | 2-[(4Z,8R,10E)-5-(acetyloxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl 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)31-16-20(3)24-12-10-19(2)14-25-15-23(18-30-25)9-6-8-22(11-13-24)17-29-21(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)OCC(=C)[C@@H]1CC/C(=C/CCC2=COC(=C2)C/C(=C/C1)/C)/COC(=O)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