[(1S,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162944444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Description | (1S,2Z,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWAWQWJSLDZVRM-MROLSIDTSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.658 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.437 |
| Compound Name | [(1S,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7979102000000013 |
| Inchi | InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19-,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CC[C@](O2)(/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients