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161068-53-7 | 4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-
CAS No: 161068-53-7 Catalog No: AG001VMK MDL No:MFCD26406172
Product Description
Catalog Number:
AG001VMK
Chemical Name:
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-
CAS Number:
161068-53-7
Molecular Formula:
C25H26O6
Molecular Weight:
422.4703
MDL Number:
MFCD26406172
IUPAC Name:
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
InChI:
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
InChI Key:
QLZMBCVLWOJASJ-UHFFFAOYSA-N
SMILES:
CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C
Properties
Complexity:
745
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.173g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
422.477g/mol
Monoisotopic Mass:
422.173g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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