2',3'-Dihydro-5,7,8'-trihydroxy-2',2'-dimethyl[3,6'-bi-4H-1-benzopyran]-4-one
PubChem CID: 10736822
Connections displayed (default: 10).
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| Compound Synonyms | 116709-73-0, 2',3'-Dihydro-5,7,8'-trihydroxy-2',2'-dimethyl[3,6'-bi-4H-1-benzopyran]-4-one, 2',3'-Dihydro-5,7,8'-trihydroxy-2',2'-dimethyl(3,6'-bi-4H-1-benzopyran)-4-one, CHEMBL490343, DTXSID001138622, 2a(2),3a(2)-Dihydro-5,7,8a(2)-trihydroxy-2a(2),2a(2)-dimethyl[3,6a(2)-bi-4H-1-benzopyran]-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGPCDNFADMBMDD-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.79 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.035 |
| Compound Name | 2',3'-Dihydro-5,7,8'-trihydroxy-2',2'-dimethyl[3,6'-bi-4H-1-benzopyran]-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228204215384617 |
| Inchi | InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h5-9,21-23H,3-4H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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