8-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
PubChem CID: 76332672
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3125428 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-[(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 | NPCBOHBGCANYKG-INIZCTEOSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.507 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.973 |
| Compound Name | 8-[(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)6-7-18-22(28)13-23-20(24(18)29-5)12-16(14-30-23)17-8-9-21(27)19-10-11-26(3,4)31-25(17)19/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=C4C(=C(C=C3)O)C=CC(O4)(C)C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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