4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one
PubChem CID: 5320229
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| Topological Polar Surface Area | 67.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVOVLZYNXYSDNA-MFYGHKCCSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.979 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.962 |
| Compound Name | 4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.440478380645162 |
| Inchi | InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/b13-7+,17-11+ |
| Smiles | CCOC(C)OC(C)(C)/C=C/C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients