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69297-49-0 | 1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-
CAS No: 69297-49-0 Catalog No: AG006GGV MDL No:
Product Description
Catalog Number:
AG006GGV
Chemical Name:
1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-
CAS Number:
69297-49-0
Molecular Formula:
C28H22O8
Molecular Weight:
486.4695
IUPAC Name:
4-[2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
InChI:
InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H
InChI Key:
MTYSFTYBAMMIGE-UHFFFAOYSA-N
SMILES:
Oc1cc(C=Cc2ccc(c(c2)O)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O
Properties
Complexity:
752
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.131g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
486.476g/mol
Monoisotopic Mass:
486.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
151A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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