7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one
PubChem CID: 233381
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| Compound Synonyms | 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one, DTXSID301151665, 7-[(3,7-Dimethyl-2,6-octadien-1-yl)oxy]-8-methoxy-2H-1-benzopyran-2-one, 484-13-9, NCI60_002738 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJWGWXGEAHRWOV-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.439 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.057 |
| Compound Name | 7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9400629333333335 |
| Inchi | InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3 |
| Smiles | CC(=CCCC(=CCOC1=C(C2=C(C=C1)C=CC(=O)O2)OC)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients