6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
PubChem CID: 12071256
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSASLVMJQRMOOZ-LZYBPNLTSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.867 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.825 |
| Compound Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.265824800000002 |
| Inchi | InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-13-19-20(28)14-21-22(23(19)29)24(30)26(31-4)25(32-21)17-9-11-18(27)12-10-17/h6,8-12,14,27-29H,5,7,13H2,1-4H3/b16-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients