6-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
PubChem CID: 76321810
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3125430 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYUBSZCSRXXLAK-INIZCTEOSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.989 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.629 |
| Compound Name | 6-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.129781812903226 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-7-18-21(27)13-23-20(25(18)29-5)12-16(14-30-23)17-8-9-22-19(24(17)28)10-11-26(3,4)31-22/h6,8-11,13,16,27-28H,7,12,14H2,1-5H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients