(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

C54H44O24 — CID 57337229

IUPAC(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c3c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O3)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)C(=O)O
InChIInChI=1S/C54H44O24/c55-28-8-1-22(15-34(28)61)3-14-41(65)74-39(51(68)69)20-24-4-12-32(59)48-42(24)45(47(78-48)27-7-11-31(58)37(64)19-27)54(73)76-40(52(70)71)21-25-5-13-33(60)49-43(25)44(46(77-49)26-6-10-30(57)36(63)18-26)53(72)75-38(50(66)67)17-23-2-9-29(56)35(62)16-23/h1-16,18-19,38-40,44-47,55-64H,17,20-21H2,(H,66,67)(H,68,69)(H,70,71)/b14-3+/t38-,39-,40-,44+,45+,46-,47-/m1/s1
InChIKeyNNRUWUJIZDLCSC-MHJMLQSESA-N
MW1076.92 g/mol
LogP4.91
Rot. Bonds18

About (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 57337229) has the molecular formula C54H44O24 and a molecular weight of 1076.92 g/mol. Its IUPAC name is (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID57337229
Molecular FormulaC54H44O24
Molecular Weight1076.92 g/mol
Exact Mass1076.22
IUPAC Name(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c3c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O3)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)C(=O)O
InChIInChI=1S/C54H44O24/c55-28-8-1-22(15-34(28)61)3-14-41(65)74-39(51(68)69)20-24-4-12-32(59)48-42(24)45(47(78-48)27-7-11-31(58)37(64)19-27)54(73)76-40(52(70)71)21-25-5-13-33(60)49-43(25)44(46(77-49)26-6-10-30(57)36(63)18-26)53(72)75-38(50(66)67)17-23-2-9-29(56)35(62)16-23/h1-16,18-19,38-40,44-47,55-64H,17,20-21H2,(H,66,67)(H,68,69)(H,70,71)/b14-3+/t38-,39-,40-,44+,45+,46-,47-/m1/s1
InChIKeyNNRUWUJIZDLCSC-MHJMLQSESA-N
XLogP4.91
TPSA411.56 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.92
LogP ≤ 54.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]ethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162861784
(2S)-2-[(Z)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 124586219
(2S)-2-[(E)-3-[(2R,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 97182154
(2R)-2-[(E)-3-[(2R,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 97182155
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
CID 25256837
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]propanoic acid
CID 163036915
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
CID 122169312
(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163194441
(2R,3R)-4-[3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 162956763
(2S,3S)-4-[(E)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 140785628
(2R,3R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 44537885
(2S,3S)-4-[3-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 162868859

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (CID 57337229) is (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c3c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O3)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)C(=O)O.
What is the InChIKey of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is NNRUWUJIZDLCSC-MHJMLQSESA-N. The full InChI is InChI=1S/C54H44O24/c55-28-8-1-22(15-34(28)61)3-14-41(65)74-39(51(68)69)20-24-4-12-32(59)48-42(24)45(47(78-48)27-7-11-31(58)37(64)19-27)54(73)76-40(52(70)71)21-25-5-13-33(60)49-43(25)44(46(77-49)26-6-10-30(57)36(63)18-26)53(72)75-38(50(66)67)17-23-2-9-29(56)35(62)16-23/h1-16,18-19,38-40,44-47,55-64H,17,20-21H2,(H,66,67)(H,68,69)(H,70,71)/b14-3+/t38-,39-,40-,44+,45+,46-,47-/m1/s1.
What are the key properties of (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid?
(2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 1076.92 g/mol, XLogP of 4.91, 18 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(2S,3S)-4-[(2R)-2-carboxy-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxyethyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 57337229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).