(-)-Candidone
PubChem CID: 157102
Connections displayed (default: 10).
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| Compound Synonyms | candidone, 77727-18-5, (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-, (2S)-, (-)-Candidone, CHEMBL454844, DTXSID40998932, CHEBI:187753, AKOS040734364, Candidone, >=95% (LC/MS-ELSD), 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-, 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P47199 |
| Iupac Name | (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYESOAFLKFHYHP-SFHVURJKSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -6.157 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.924 |
| Compound Name | (-)-Candidone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.041704461538461 |
| Inchi | InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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