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116979-51-2 | 1-Butanone, 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-
CAS No: 116979-51-2 Catalog No: AG000DFM MDL No:
Product Description
Catalog Number:
AG000DFM
Chemical Name:
1-Butanone, 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-
CAS Number:
116979-51-2
Molecular Formula:
C26H30O8
Molecular Weight:
470.5116
IUPAC Name:
1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one
InChI:
InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3
InChI Key:
KQDGTUWOPKXJII-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.194g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
470.518g/mol
Monoisotopic Mass:
470.194g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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