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(1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid

PubChem CID
71463676
Structure
(1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid_small.png
(1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid_3D_Structure.png
Molecular Formula
Synonyms
  • (1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid
  • (1S,3R,4S,5R)-4-[(E)-4-(3,4-dihydroxyphenyl)-2-oxobut-3-enyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
  • AKOS016003465
  • AS-78414
Molecular Weight
512.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-31
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1S,3R,4S,5R)-4-((E)-4-(3,4-Dihydroxyphenyl)-2-oxobut-3-en-1-yl)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-5-hydroxy-1-methylcyclohexanecarboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,4S,5R)-4-[(E)-4-(3,4-dihydroxyphenyl)-2-oxobut-3-enyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-1-methylcyclohexane-1-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C27H28O10/c1-27(26(35)36)13-23(33)18(12-17(28)6-2-15-3-7-19(29)21(31)10-15)24(14-27)37-25(34)9-5-16-4-8-20(30)22(32)11-16/h2-11,18,23-24,29-33H,12-14H2,1H3,(H,35,36)/b6-2+,9-5+/t18-,23+,24+,27-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VQOCGEDVOQRNED-DBTLUIDLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)CC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H28O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
512.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
512.16824709 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
512.16824709 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
182 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
884
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Information Sources

CONTENTS