Junipediol A
PubChem CID: 86072622
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| Compound Synonyms | Junipediol A, 86548-91-6, 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, JunipediolA, HY-N3441, LDA54891, AKOS032949092, DA-74694, CS-0024237, 2-(4-hydroxy-3-methoxyphenyl) propan-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCcccccc6)OC)))O)))))CO |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UIDMTMWJXFPCFC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | junipediol a |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Junipediol A |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C(CO)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12377243