2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25FO10 — CID 123724810

About 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123724810) has the molecular formula C20H25FO10 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123724810
• Molecular Formula: C20H25FO10
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc(C3OC(CO)C(O)C(O)C3O)cc2F)C(O)C(O)C1O
• InChI: InChI=1S/C20H25FO10/c21-10-5-9(20-19(29)18(28)16(26)13(7-23)31-20)2-1-8(10)3-4-11-14(24)17(27)15(25)12(6-22)30-11/h1-2,5,11-20,22-29H,6-7H2
• InChIKey: PPXULKMTRVMPQM-UHFFFAOYSA-N
• XLogP: -3.47
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123724810) is 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(C3OC(CO)C(O)C(O)C3O)cc2F)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PPXULKMTRVMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO10/c21-10-5-9(20-19(29)18(28)16(26)13(7-23)31-20)2-1-8(10)3-4-11-14(24)17(27)15(25)12(6-22)30-11/h1-2,5,11-20,22-29H,6-7H2.

What are the key properties of 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 444.41 g/mol, XLogP of -3.47, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123724810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).