2-[(4Z,8S,10E)-5-(hydroxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl butanoate
PubChem CID: 163186682
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(4Z,8S,10E)-5-(hydroxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl butanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQHUFQYTARWUPY-PNLPSNPLSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -5.257 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.225 |
| Compound Name | 2-[(4Z,8S,10E)-5-(hydroxymethyl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-8-yl]prop-2-enyl butanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.792041257142858 |
| Inchi | InChI=1S/C24H34O4/c1-4-6-24(26)28-16-19(3)22-11-9-18(2)13-23-14-21(17-27-23)8-5-7-20(15-25)10-12-22/h7,9,14,17,22,25H,3-6,8,10-13,15-16H2,1-2H3/b18-9+,20-7-/t22-/m1/s1 |
| Smiles | CCCC(=O)OCC(=C)[C@H]1CC/C(=C/CCC2=COC(=C2)C/C(=C/C1)/C)/CO |
| 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