Dihydropyriculol
PubChem CID: 101614935
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| Compound Synonyms | Dihydropyriculol, CHEBI:142635, (1E,3R,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,3R,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCNHRELJZMEYCW-COOXUBAGSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.684 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.557 |
| Compound Name | Dihydropyriculol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.095989466666666 |
| Inchi | InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14+/m0/s1 |
| Smiles | C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients