Pyriculariol
PubChem CID: 44191151
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| Compound Synonyms | Pyriculariol, (-)-pyriculariol, CHEBI:142636, 2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl]-6-hydroxybenzaldehyde, (-)-2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl]-6-hydroxybenzaldehyde, 2-((1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl)-6-hydroxybenzaldehyde, 2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl]-6-hydroxybenzaldehyde, (-)-2-((1E,3E,5R,6S)-5,6-Dihydroxyhepta-1,3-dien-1-yl)-6-hydroxybenzaldehyde, 2-((1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dien-1-yl)-6-hydroxybenzaldehyde, 79863-70-0 |
|---|---|
| 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,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl]-6-hydroxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPAHLPUINKDRNK-BZUCXLHXSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.314 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.19 |
| Compound Name | Pyriculariol |
| 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 | -2.4047902666666663 |
| Inchi | InChI=1S/C14H16O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-10,13,16-18H,1H3/b5-2+,7-3+/t10-,13+/m0/s1 |
| Smiles | C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)C=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients