3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

C22H26FNO19S2 — CID 167146415

About 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 167146415) has the molecular formula C22H26FNO19S2 and a molecular weight of 691.57 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 167146415
• Molecular Formula: C22H26FNO19S2
• Molecular Weight: 691.57 g/mol
• Exact Mass: 691.05
• IUPAC Name: 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: Cc1cc(=O)oc2c(F)c(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4NS(=O)(=O)O)C(O)C3O)ccc12
• InChI: InChI=1S/C22H26FNO19S2/c1-6-4-10(25)41-17-7(6)2-3-8(11(17)23)39-22-16(29)15(28)18(19(43-22)20(30)31)42-21-12(24-44(32,33)34)14(27)13(26)9(40-21)5-38-45(35,36)37/h2-4,9,12-16,18-19,21-22,24,26-29H,5H2,1H3,(H,30,31)(H,32,33,34)(H,35,36,37)
• InChIKey: SXVPILNEGLEQKW-UHFFFAOYSA-N
• XLogP: -3.44
• TPSA: 315.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.57
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 167146415) is 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is Cc1cc(=O)oc2c(F)c(OC3OC(C(=O)O)C(OC4OC(COS(=O)(=O)O)C(O)C(O)C4NS(=O)(=O)O)C(O)C3O)ccc12.

What is the InChIKey of 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is SXVPILNEGLEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO19S2/c1-6-4-10(25)41-17-7(6)2-3-8(11(17)23)39-22-16(29)15(28)18(19(43-22)20(30)31)42-21-12(24-44(32,33)34)14(27)13(26)9(40-21)5-38-45(35,36)37/h2-4,9,12-16,18-19,21-22,24,26-29H,5H2,1H3,(H,30,31)(H,32,33,34)(H,35,36,37).

What are the key properties of 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 691.57 g/mol, XLogP of -3.44, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(8-fluoro-4-methyl-2-oxochromen-7-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167146415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).