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119171-78-7 | 2,5-Cyclohexadien-1-one, 2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-3,5-dihydroxy-4,4-dimethyl-
CAS No: 119171-78-7 Catalog No: AG000IAR MDL No:
Product Description
Catalog Number:
AG000IAR
Chemical Name:
2,5-Cyclohexadien-1-one, 2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-3,5-dihydroxy-4,4-dimethyl-
CAS Number:
119171-78-7
Molecular Formula:
C24H26O8
Molecular Weight:
442.4584
IUPAC Name:
2-acetyl-4-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
InChI:
InChI=1S/C24H26O8/c1-10(25)15-18(28)13(17(27)12-7-8-23(3,4)32-20(12)15)9-14-19(29)16(11(2)26)22(31)24(5,6)21(14)30/h7-8,27-30H,9H2,1-6H3
InChI Key:
QHMWXOJUAJSAHT-UHFFFAOYSA-N
SMILES:
CC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)C)(C)C)O)(C)C
Properties
Complexity:
951
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.163g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
442.464g/mol
Monoisotopic Mass:
442.163g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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