6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H25FO9S — CID 172642168

About 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 172642168) has the molecular formula C26H25FO9S and a molecular weight of 532.54 g/mol. Its IUPAC name is 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 172642168
• Molecular Formula: C26H25FO9S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.12
• IUPAC Name: 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1=C(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)
• InChIKey: ZGOXLKUBXKIPQX-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 172642168) is 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=C(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.

What is the InChIKey of 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZGOXLKUBXKIPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33).

What are the key properties of 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 532.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 172642168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).