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148291-65-0 | 9H-Xanthene-4-propanoic acid, 7-carboxy-3-[[(5E)-6-(4-methoxyphenyl)-5-hexen-1-yl]oxy]-9-oxo-
CAS No: 148291-65-0 Catalog No: AG001FKS MDL No:
Product Description
Catalog Number:
AG001FKS
Chemical Name:
9H-Xanthene-4-propanoic acid, 7-carboxy-3-[[(5E)-6-(4-methoxyphenyl)-5-hexen-1-yl]oxy]-9-oxo-
CAS Number:
148291-65-0
Molecular Formula:
C30H28O8
Molecular Weight:
516.5385
IUPAC Name:
5-(2-carboxyethyl)-6-[6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-2-carboxylic acid
InChI:
InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)
InChI Key:
MTTBGOLFCYOWSV-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)/C=C/CCCCOc1ccc2c(c1CCC(=O)O)oc1c(c2=O)cc(cc1)C(=O)O
Properties
Complexity:
832
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
516.178g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
516.546g/mol
Monoisotopic Mass:
516.178g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.5
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