Cas no 93451-44-6 ((3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid)

(3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid structure
93451-44-6 structure
Product Name:(3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
CAS No:93451-44-6
MF:C16H18O8
MW:338.309325695038
CID:1982379
PubChem ID:5281766
Update Time:2025-04-21

(3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
    • (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
    • 4-p-Coumaroylquinic acid
    • 4-O-p-Coumaroylquinic acid
    • 53539-37-0
    • UNII-K4772MBI5O
    • CHEBI:1945
    • FS-8566
    • 4-p-Cqa
    • CS-1099793
    • HY-N12980
    • (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
    • CHEBI:176887
    • DTXSID701341733
    • 4-o-Coumaroylquinic acid
    • SCHEMBL21381742
    • 4-Coumaroylquinic acid
    • Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1alpha,3R,4alpha,5R)-
    • MEGxp0_000071
    • K4772MBI5O
    • NCGC00380946-01
    • GLXC-19217
    • CYCLOHEXANECARBOXYLIC ACID, 1,3,5-TRIHYDROXY-4-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-
    • 93451-44-6
    • AKOS040734777
    • NCGC00380946-01_C16H18O8_(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid
    • (3R,5R)-1,3,5-trihydroxy-4-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexane-1-carboxylic acid
    • 1108200-72-1
    • Inchi： 1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)
    • InChI Key： XWRHBGVVCOSNKO-UHFFFAOYSA-N
    • SMILES： O=C(C=CC1C=CC(O)=CC=1)OC1C(O)CC(C(O)=O)(O)CC1O

Computed Properties

  • Exact Mass: 338.10016753Da
  • Monoisotopic Mass: 338.10016753Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 5
  • Complexity: 482
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.266
  • Topological Polar Surface Area: 145?2

(3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid Related Literature

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