(5,7-Dihydroxy-2,2-dimethyl-chromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
PubChem CID: 509242
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| Compound Synonyms | (5,7-dihydroxy-2,2-dimethyl-chromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone, Methanone, (5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)[3,5-dihydroxy-2-(3-methyl-2-butenyl)phenyl]- |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHYPUSZEORKJCF-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (5,7-Dihydroxy-2,2-dimethyl-chromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.641328696551724 |
| Inchi | InChI=1S/C23H24O6/c1-12(2)5-6-14-16(9-13(24)10-17(14)25)21(28)20-19(27)11-18(26)15-7-8-23(3,4)29-22(15)20/h5,7-11,24-27H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)O)C(=O)C2=C(C=C(C3=C2OC(C=C3)(C)C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients