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

C32H36O14 — CID 163095099

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

4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (PubChem CID 163095099) has the molecular formula C32H36O14 and a molecular weight of 644.63 g/mol. Its IUPAC name is 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
• PubChem CID: 163095099
• Molecular Formula: C32H36O14
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.21
• IUPAC Name: 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
• SMILES: CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OC)C(O)C(O)C3O)c2O)c1
• InChI: InChI=1S/C32H36O14/c1-4-16-6-5-7-17(12-16)10-11-43-29-24(33)19(14-22(42-3)26(29)35)31(40)44-15-23-25(34)27(36)28(37)32(46-23)45-20-9-8-18(30(38)39)13-21(20)41-2/h5-9,12-14,23,25,27-28,32-37H,4,10-11,15H2,1-3H3,(H,38,39)
• InChIKey: AXGCLLOKVZWAGR-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?

The IUPAC name of 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) is 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid.

What is the SMILES notation for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?

The canonical SMILES for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid is CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OC)C(O)C(O)C3O)c2O)c1.

What is the InChIKey of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?

The InChIKey is AXGCLLOKVZWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O14/c1-4-16-6-5-7-17(12-16)10-11-43-29-24(33)19(14-22(42-3)26(29)35)31(40)44-15-23-25(34)27(36)28(37)32(46-23)45-20-9-8-18(30(38)39)13-21(20)41-2/h5-9,12-14,23,25,27-28,32-37H,4,10-11,15H2,1-3H3,(H,38,39).

What are the key properties of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid?

4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid has a molecular weight of 644.63 g/mol, XLogP of 2.04, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid is sourced from PubChem (CID 163095099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).