Infectocaryone
PubChem CID: 10379922
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| Compound Synonyms | INFECTOCARYONE, methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate, methyl 2-((1R,6Z)-6-((E)-1-hydroxy-3-phenylprop-2-enylidene)-5-oxocyclohex-3-en-1-yl)acetate, CHEMBL1223794, CHEBI:184790, LMPK12120418, (1R)-5-Oxo-6-(1-hydroxy-3-phenyl-2-propenylidene)-3-cyclohexenyl acetic acid methyl ester, 371194-02-4 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAXYQNFQUDHACW-LVJWOEPNSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.586 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.153 |
| Compound Name | Infectocaryone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5838137818181814 |
| Inchi | InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1 |
| Smiles | COC(=O)C[C@H]\1CC=CC(=O)/C1=C(/C=C/C2=CC=CC=C2)\O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all