Pyriculol
PubChem CID: 13873378
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| Compound Synonyms | Pyriculol, 24868-59-5, 2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde, 2-((1E,3R,4S,5E)-3,4-Dihydroxyhepta-1,5-dien-1-yl)-6-hydroxybenzaldehyde, 2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl]-6-hydroxybenzaldehyde, CHEBI:80728, DTXSID001149526, 2-((1E,5E)-(3R,4S)-3,4-dihydroxy-hepta-1,5-dienyl)-6-hydroxy-benzaldehyde, Q27149780, 2-[(1E,3R,4S,5E)-3,4-dihydroxy-1,5-heptadienyl]-6-hydroxybenzaldehyde, 2-[(1E,3R,4S,5E)-3,4-Dihydroxy-1,5-heptadien-1-yl]-6-hydroxybenzaldehyde |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUQDGJSYYKKISE-COOXUBAGSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.0 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.699 |
| Compound Name | Pyriculol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.3039902666666663 |
| Inchi | InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1 |
| Smiles | C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients