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115841-09-3 | Benzenepropanoic acid, α-[[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-benzofuranyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (αR)-
CAS No: 115841-09-3 Catalog No: AG000GYC MDL No:MFCD16660675
Product Description
Catalog Number:
AG000GYC
Chemical Name:
Benzenepropanoic acid, α-[[(2E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-benzofuranyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (αR)-
CAS Number:
115841-09-3
Molecular Formula:
C26H20O10
Molecular Weight:
492.4310
MDL Number:
MFCD16660675
IUPAC Name:
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
InChI:
InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1
InChI Key:
GCJWPRRNLSHTRY-VURDRKPISA-N
SMILES:
O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O
Properties
Complexity:
802
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
492.106g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
492.436g/mol
Monoisotopic Mass:
492.106g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Inhibitory Effects of Danshen components on CYP2C8 and CYP2J2. | Chemico-biological interactions 20180601 |
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