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

C26H25FO8S — CID 131637362

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

6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131637362) has the molecular formula C26H25FO8S and a molecular weight of 516.54 g/mol. Its IUPAC name is 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 131637362
• Molecular Formula: C26H25FO8S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.13
• IUPAC Name: 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C26H25FO8S/c1-12-17(9-13-3-6-15(36-2)7-4-13)16-8-5-14(27)10-19(16)18(12)11-20(28)34-26-23(31)21(29)22(30)24(35-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-
• InChIKey: FWLAXSAVBCVJBU-MFOYZWKCSA-N
• XLogP: 2.70
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.70
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-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131637362) is 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CSc1ccc(/C=C2/C(C)=C(CC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)c3cc(F)ccc32)cc1.

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

The InChIKey is FWLAXSAVBCVJBU-MFOYZWKCSA-N. The full InChI is InChI=1S/C26H25FO8S/c1-12-17(9-13-3-6-15(36-2)7-4-13)16-8-5-14(27)10-19(16)18(12)11-20(28)34-26-23(31)21(29)22(30)24(35-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-.

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

6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131637362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).