2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid

C16H27FO10 — CID 123474915

About 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid

2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid (PubChem CID 123474915) has the molecular formula C16H27FO10 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid.

Molecular Properties

• Compound Name: 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid
• PubChem CID: 123474915
• Molecular Formula: C16H27FO10
• Molecular Weight: 398.38 g/mol
• Exact Mass: 398.16
• IUPAC Name: 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid
• SMILES: CC(C)(CC(C)(C)C(F)(C(=O)O)C(=O)O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C16H27FO10/c1-14(2,16(17,12(22)23)13(24)25)6-15(3,4)27-11-10(21)9(20)8(19)7(5-18)26-11/h7-11,18-21H,5-6H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: QPEYLXIOSKTFPD-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.38
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid?

The IUPAC name of 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid (CID 123474915) is 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid.

What is the SMILES notation for 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid?

The canonical SMILES for 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid is CC(C)(CC(C)(C)C(F)(C(=O)O)C(=O)O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid?

The InChIKey is QPEYLXIOSKTFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO10/c1-14(2,16(17,12(22)23)13(24)25)6-15(3,4)27-11-10(21)9(20)8(19)7(5-18)26-11/h7-11,18-21H,5-6H2,1-4H3,(H,22,23)(H,24,25).

What are the key properties of 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid?

2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid has a molecular weight of 398.38 g/mol, XLogP of -1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid is sourced from PubChem (CID 123474915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).