2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

C18H18F8O11S — CID 126756014

About 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 126756014) has the molecular formula C18H18F8O11S and a molecular weight of 594.38 g/mol. Its IUPAC name is 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 126756014
• Molecular Formula: C18H18F8O11S
• Molecular Weight: 594.38 g/mol
• Exact Mass: 594.04
• IUPAC Name: 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: O=C(OCC1(COC(=O)C(F)(F)F)COC2(OC1)C(OC(=O)C(F)(F)S(=O)(=O)O)C1CC[C@@H]2C1)C(F)(F)F
• InChI: InChI=1S/C18H18F8O11S/c19-16(20,21)11(27)33-4-14(5-34-12(28)17(22,23)24)6-35-15(36-7-14)9-2-1-8(3-9)10(15)37-13(29)18(25,26)38(30,31)32/h8-10H,1-7H2,(H,30,31,32)/t8?,9-,10?/m1/s1
• InChIKey: IVIBUQBBCXLNDZ-HWOCKDDLSA-N
• XLogP: 1.75
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.38
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 126756014) is 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC1(COC(=O)C(F)(F)F)COC2(OC1)C(OC(=O)C(F)(F)S(=O)(=O)O)C1CC[C@@H]2C1)C(F)(F)F.

What is the InChIKey of 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is IVIBUQBBCXLNDZ-HWOCKDDLSA-N. The full InChI is InChI=1S/C18H18F8O11S/c19-16(20,21)11(27)33-4-14(5-34-12(28)17(22,23)24)6-35-15(36-7-14)9-2-1-8(3-9)10(15)37-13(29)18(25,26)38(30,31)32/h8-10H,1-7H2,(H,30,31,32)/t8?,9-,10?/m1/s1.

What are the key properties of 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 594.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4'R)-5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 126756014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).