2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-
PubChem CID: 400073
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| Compound Synonyms | 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-, 7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one, AKOS028108959, 7-[(3,7-Dimethyl-2,6-octadienyl)oxy]cumarin, Q27165180, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3,7-dimethylocta-2,6-dienoxy)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSDDHGSKLOSQFK-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -1.723 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.091 |
| Compound Name | 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.8668320363636366 |
| Inchi | InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3 |
| Smiles | CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients