3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid

C38H34O16 — CID 139602075

IUPAC3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid
SMILESO=C(O)CC(Cc1ccc(O)c(O)c1)OC(=O)C1=Cc2ccc(O)c(O)c2C(C(=O)OC(CC(=O)O)Cc2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1
InChIInChI=1S/C38H34O16/c39-24-5-1-17(11-28(24)43)9-21(15-31(46)47)53-37(51)23-13-19-4-8-27(42)36(50)34(19)35(33(23)20-3-7-26(41)30(45)14-20)38(52)54-22(16-32(48)49)10-18-2-6-25(40)29(44)12-18/h1-8,11-14,21-22,33,35,39-45,50H,9-10,15-16H2,(H,46,47)(H,48,49)
InChIKeyNOKBWSBPUIOVFB-UHFFFAOYSA-N
MW746.67 g/mol
LogP3.85
Rot. Bonds13

About 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid

3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid (PubChem CID 139602075) has the molecular formula C38H34O16 and a molecular weight of 746.67 g/mol. Its IUPAC name is 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid
PubChem CID139602075
Molecular FormulaC38H34O16
Molecular Weight746.67 g/mol
Exact Mass746.18
IUPAC Name3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid
SMILESO=C(O)CC(Cc1ccc(O)c(O)c1)OC(=O)C1=Cc2ccc(O)c(O)c2C(C(=O)OC(CC(=O)O)Cc2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1
InChIInChI=1S/C38H34O16/c39-24-5-1-17(11-28(24)43)9-21(15-31(46)47)53-37(51)23-13-19-4-8-27(42)36(50)34(19)35(33(23)20-3-7-26(41)30(45)14-20)38(52)54-22(16-32(48)49)10-18-2-6-25(40)29(44)12-18/h1-8,11-14,21-22,33,35,39-45,50H,9-10,15-16H2,(H,46,47)(H,48,49)
InChIKeyNOKBWSBPUIOVFB-UHFFFAOYSA-N
XLogP3.85
TPSA289.04 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 53.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carboxylic acid
CID 101135721
(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
dipotassium;(2R)-2-[(1R)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoate
CID 5316937
(2S)-3-(3,4-dihydroxyphenyl)-2-[(3S)-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxypropanoic acid
CID 102232478
3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carboxylic acid
CID 11001527
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
(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
3-(3,4-dihydroxyphenyl)-2-[(1E)-1-[1-(3,4-dihydroxyphenyl)ethylidene]-6,7-dihydroxyindene-2-carbonyl]oxypropanoic acid
CID 54147492
(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
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid?
The IUPAC name of 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid (CID 139602075) is 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid.
What is the SMILES notation for 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid?
The canonical SMILES for 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid is O=C(O)CC(Cc1ccc(O)c(O)c1)OC(=O)C1=Cc2ccc(O)c(O)c2C(C(=O)OC(CC(=O)O)Cc2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1.
What is the InChIKey of 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid?
The InChIKey is NOKBWSBPUIOVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O16/c39-24-5-1-17(11-28(24)43)9-21(15-31(46)47)53-37(51)23-13-19-4-8-27(42)36(50)34(19)35(33(23)20-3-7-26(41)30(45)14-20)38(52)54-22(16-32(48)49)10-18-2-6-25(40)29(44)12-18/h1-8,11-14,21-22,33,35,39-45,50H,9-10,15-16H2,(H,46,47)(H,48,49).
What are the key properties of 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid?
3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid has a molecular weight of 746.67 g/mol, XLogP of 3.85, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-carboxy-3-(3,4-dihydroxyphenyl)propan-2-yl]oxycarbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-4-(3,4-dihydroxyphenyl)butanoic acid is sourced from PubChem (CID 139602075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).