7-[[(2E,5E)-7-Hydroxy-3,7-dimethyl-2,5-octadienyl]oxy]-2H-1-benzopyran-2-one
PubChem CID: 25763650
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| Compound Synonyms | 144398-46-9, 2H-1-Benzopyran-2-one, 7-[[(2E,5E)-7-hydroxy-3,7-dimethyl-2,5-octadienyl]oxy]-, Compound NP-015327, CHEMBL4164099, DTXSID401141900, AKOS040738767, 7-[[(2E,5E)-7-Hydroxy-3,7-dimethyl-2,5-octadienyl]oxy]-2H-1-benzopyran-2-one, 7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHQPRJMIAALFHX-ATTWWORZSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.435 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.323 |
| Compound Name | 7-[[(2E,5E)-7-Hydroxy-3,7-dimethyl-2,5-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 | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9560013304347827 |
| Inchi | InChI=1S/C19H22O4/c1-14(5-4-11-19(2,3)21)10-12-22-16-8-6-15-7-9-18(20)23-17(15)13-16/h4,6-11,13,21H,5,12H2,1-3H3/b11-4+,14-10+ |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C/C=C/C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients