Kalkipyrone A
PubChem CID: 10592699
Connections displayed (default: 10).
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| Compound Synonyms | Kalkipyrone A, Kalkipyrone, 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one, CHEMBL445827, CHEBI:200063, DTXSID501334273 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMSSBNLNFAIVPK-MTGFRBBYSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.592 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.099 |
| Compound Name | Kalkipyrone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.495228000000001 |
| Inchi | InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1 |
| Smiles | CC1=C(OC(=C(C1=O)C)OC)C/C=C(\C)/C/C=C/C(=C/[C@@H](C)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
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