4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid

C32H36O13 — CID 162838771

IUPAC4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
SMILESCCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2O)c1
InChIInChI=1S/C32H36O13/c1-4-17-6-5-7-18(12-17)10-11-42-24-15-20(14-23(41-3)26(24)33)31(39)43-16-25-27(34)28(35)29(36)32(45-25)44-21-9-8-19(30(37)38)13-22(21)40-2/h5-9,12-15,25,27-29,32-36H,4,10-11,16H2,1-3H3,(H,37,38)/t25-,27-,28+,29-,32-/m1/s1
InChIKeyIFEXAQOGEYRGLI-ZDPOQHKJSA-N
MW628.63 g/mol
LogP2.33
Rot. Bonds13

About 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid

4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (PubChem CID 162838771) has the molecular formula C32H36O13 and a molecular weight of 628.63 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
PubChem CID162838771
Molecular FormulaC32H36O13
Molecular Weight628.63 g/mol
Exact Mass628.22
IUPAC Name4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
SMILESCCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2O)c1
InChIInChI=1S/C32H36O13/c1-4-17-6-5-7-18(12-17)10-11-42-24-15-20(14-23(41-3)26(24)33)31(39)43-16-25-27(34)28(35)29(36)32(45-25)44-21-9-8-19(30(37)38)13-22(21)40-2/h5-9,12-15,25,27-29,32-36H,4,10-11,16H2,1-3H3,(H,37,38)/t25-,27-,28+,29-,32-/m1/s1
InChIKeyIFEXAQOGEYRGLI-ZDPOQHKJSA-N
XLogP2.33
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 163095099
4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 163062688
2-(ethylamino)-4-[(2S,3R,4S,5S,6S)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
CID 162839251
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxy-2-[[(2R)-5-methylhexan-2-yl]amino]benzoic acid
CID 163100643
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162902113
8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-chromene-5-carboxylic acid
CID 162836218

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (CID 162838771) is 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid is CCc1cccc(CCOc2cc(C(=O)OC[C@H]3O[C@@H](Oc4ccc(C(=O)O)cc4OC)[C@H](O)[C@@H](O)[C@@H]3O)cc(OC)c2O)c1.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?
The InChIKey is IFEXAQOGEYRGLI-ZDPOQHKJSA-N. The full InChI is InChI=1S/C32H36O13/c1-4-17-6-5-7-18(12-17)10-11-42-24-15-20(14-23(41-3)26(24)33)31(39)43-16-25-27(34)28(35)29(36)32(45-25)44-21-9-8-19(30(37)38)13-22(21)40-2/h5-9,12-15,25,27-29,32-36H,4,10-11,16H2,1-3H3,(H,37,38)/t25-,27-,28+,29-,32-/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid has a molecular weight of 628.63 g/mol, XLogP of 2.33, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid is sourced from PubChem (CID 162838771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).