6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid

C37H44N2O13 — CID 163180261

About 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid

6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid (PubChem CID 163180261) has the molecular formula C37H44N2O13 and a molecular weight of 724.76 g/mol. Its IUPAC name is 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid
• PubChem CID: 163180261
• Molecular Formula: C37H44N2O13
• Molecular Weight: 724.76 g/mol
• Exact Mass: 724.28
• IUPAC Name: 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid
• SMILES: COc1ccc(C2C=C(O)c3c(cc(OC4OC(C(=O)O)C(O)(C5(C6=NC=NC6)CCCCC5)C(O)C4O)c(OC4(O)CCCCC4)c3O)O2)cc1
• InChI: InChI=1S/C37H44N2O13/c1-48-21-10-8-20(9-11-21)23-16-22(40)27-24(49-23)17-25(30(28(27)41)52-36(46)14-6-3-7-15-36)50-34-29(42)31(43)37(47,32(51-34)33(44)45)35(12-4-2-5-13-35)26-18-38-19-39-26/h8-11,16-17,19,23,29,31-32,34,40-43,46-47H,2-7,12-15,18H2,1H3,(H,44,45)
• InChIKey: SXYROGFKNUASGY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 229.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.76
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid?

The IUPAC name of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid (CID 163180261) is 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid.

What is the SMILES notation for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid?

The canonical SMILES for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid is COc1ccc(C2C=C(O)c3c(cc(OC4OC(C(=O)O)C(O)(C5(C6=NC=NC6)CCCCC5)C(O)C4O)c(OC4(O)CCCCC4)c3O)O2)cc1.

What is the InChIKey of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid?

The InChIKey is SXYROGFKNUASGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O13/c1-48-21-10-8-20(9-11-21)23-16-22(40)27-24(49-23)17-25(30(28(27)41)52-36(46)14-6-3-7-15-36)50-34-29(42)31(43)37(47,32(51-34)33(44)45)35(12-4-2-5-13-35)26-18-38-19-39-26/h8-11,16-17,19,23,29,31-32,34,40-43,46-47H,2-7,12-15,18H2,1H3,(H,44,45).

What are the key properties of 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid?

6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid has a molecular weight of 724.76 g/mol, XLogP of 3.54, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,5-dihydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-[1-(4H-imidazol-5-yl)cyclohexyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).