4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid

C22H43O14P — CID 162439633

About 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid

4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid (PubChem CID 162439633) has the molecular formula C22H43O14P and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid.

Molecular Properties

• Compound Name: 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid
• PubChem CID: 162439633
• Molecular Formula: C22H43O14P
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid
• SMILES: COCCCCCOC1OC(COC2OC(COCCCCOPO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C22H43O14P/c1-30-7-3-2-4-9-32-21-19(27)18(26)16(24)14(36-21)12-33-22-20(28)17(25)15(23)13(35-22)11-31-8-5-6-10-34-37-29/h13-29,37H,2-12H2,1H3
• InChIKey: GPVWMFHLTMFGQG-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 206.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid?

The IUPAC name of 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid (CID 162439633) is 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid.

What is the SMILES notation for 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid?

The canonical SMILES for 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid is COCCCCCOC1OC(COC2OC(COCCCCOPO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid?

The InChIKey is GPVWMFHLTMFGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O14P/c1-30-7-3-2-4-9-32-21-19(27)18(26)16(24)14(36-21)12-33-22-20(28)17(25)15(23)13(35-22)11-31-8-5-6-10-34-37-29/h13-29,37H,2-12H2,1H3.

What are the key properties of 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid?

4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid has a molecular weight of 562.55 g/mol, XLogP of -2.23, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(5-methoxypentoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]butoxyphosphinous acid is sourced from PubChem (CID 162439633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).