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Home > Fluorides > 158878-47-8
158878-47-8 | 2H-Pyran-2-one, 6-[(1E)-2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]ethenyl]tetrahydro-4-hydroxy-, (4R,6S)-
CAS No: 158878-47-8 Catalog No: AG001QYT MDL No:
Product Description
Catalog Number:
AG001QYT
Chemical Name:
2H-Pyran-2-one, 6-[(1E)-2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]ethenyl]tetrahydro-4-hydroxy-, (4R,6S)-
CAS Number:
158878-47-8
Molecular Formula:
C26H32FNO4
Molecular Weight:
441.5350
IUPAC Name:
(3R,5R)-3-[2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]ethenyl]-5-hydroxycyclohexan-1-one
InChI:
InChI=1S/C27H34FNO3/c1-16(2)26-23(11-6-18-12-21(30)14-22(31)13-18)25(19-7-9-20(28)10-8-19)24(15-32-5)27(29-26)17(3)4/h6-11,16-18,21,30H,12-15H2,1-5H3/t18-,21-/m1/s1
InChI Key:
OLBXLXOKQTYTLP-WIYYLYMNSA-N
SMILES:
COCc1c(c2ccc(cc2)F)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(nc1C(C)C)C(C)C
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
439.252g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
439.571g/mol
Monoisotopic Mass:
439.252g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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