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1241-87-8 | Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)-
CAS No: 1241-87-8 Catalog No: AG000LL4 MDL No:MFCD10566609
Product Description
Catalog Number:
AG000LL4
Chemical Name:
Cyclohexanecarboxylic acid, 1-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4,5-trihydroxy-, (1α,3R,4α,5R)-
CAS Number:
1241-87-8
MDL Number:
MFCD10566609
IUPAC Name:
(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
InChI:
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
InChI Key:
GWTUHAXUUFROTF-AVXJPILUSA-N
UNII:
8WO78APH4R
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
354.095g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
354.311g/mol
Monoisotopic Mass:
354.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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