7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one
PubChem CID: 13965524
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| Compound Synonyms | 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one, CHEMBL4162879, 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one, Compound NP-019332, CHEBI:174283, BDBM50531888, AKOS040738228, 7-(6R-Hydroxy-3,7-dimethylocta-2,5-dienyl)-7-hydroxycoumarin |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from Citrus hassaku juice oil. 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one is found in citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWAQHJLCKMIPKB-GXDHUFHOSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.833 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.203 |
| Synonyms | 7-(6R-Hydroxy-3,7-dimethylocta-2,5-dienyl)-7-hydroxycoumarin, 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one |
| Compound Name | 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.261701330434783 |
| Inchi | InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+ |
| Smiles | CC(=C)C(CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients