3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid

C27H22O10 — CID 54147492

IUPAC3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid
SMILESC/C(=C1\C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)=Cc2ccc(O)c(O)c21)c1ccc(O)c(O)c1
InChIInChI=1S/C27H22O10/c1-12(14-3-6-18(29)21(32)11-14)23-16(10-15-4-7-19(30)25(33)24(15)23)27(36)37-22(26(34)35)9-13-2-5-17(28)20(31)8-13/h2-8,10-11,22,28-33H,9H2,1H3,(H,34,35)/b23-12-
InChIKeyOFKPIJUCTKNYPO-FMCGGJTJSA-N
MW506.46 g/mol
LogP3.49
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid

3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid (PubChem CID 54147492) has the molecular formula C27H22O10 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid
PubChem CID54147492
Molecular FormulaC27H22O10
Molecular Weight506.46 g/mol
Exact Mass506.12
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid
SMILESC/C(=C1\C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)=Cc2ccc(O)c(O)c21)c1ccc(O)c(O)c1
InChIInChI=1S/C27H22O10/c1-12(14-3-6-18(29)21(32)11-14)23-16(10-15-4-7-19(30)25(33)24(15)23)27(36)37-22(26(34)35)9-13-2-5-17(28)20(31)8-13/h2-8,10-11,22,28-33H,9H2,1H3,(H,34,35)/b23-12-
InChIKeyOFKPIJUCTKNYPO-FMCGGJTJSA-N
XLogP3.49
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 53.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
CID 123213816
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CID 102232478
3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid
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(2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 10747430
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2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
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CID 77239806

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid (CID 54147492) is 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid is C/C(=C1\C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)=Cc2ccc(O)c(O)c21)c1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid?
The InChIKey is OFKPIJUCTKNYPO-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H22O10/c1-12(14-3-6-18(29)21(32)11-14)23-16(10-15-4-7-19(30)25(33)24(15)23)27(36)37-22(26(34)35)9-13-2-5-17(28)20(31)8-13/h2-8,10-11,22,28-33H,9H2,1H3,(H,34,35)/b23-12-.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid?
3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid has a molecular weight of 506.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid is sourced from PubChem (CID 54147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).