2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C27H38F2O11S — CID 88946612

About 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88946612) has the molecular formula C27H38F2O11S and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 88946612
• Molecular Formula: C27H38F2O11S
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CC1(OCCOC(=O)COC23CC4(O)CC(O)(C2)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C27H38F2O11S/c1-22(18-5-16-4-17(7-18)8-19(22)6-16)38-3-2-37-20(30)9-39-25-11-23(32)10-24(33,12-25)14-26(13-23,15-25)40-21(31)27(28,29)41(34,35)36/h16-19,32-33H,2-15H2,1H3,(H,34,35,36)
• InChIKey: CPUZHPYIDIMBLK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88946612) is 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(OCCOC(=O)COC23CC4(O)CC(O)(C2)CC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is CPUZHPYIDIMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O11S/c1-22(18-5-16-4-17(7-18)8-19(22)6-16)38-3-2-37-20(30)9-39-25-11-23(32)10-24(33,12-25)14-26(13-23,15-25)40-21(31)27(28,29)41(34,35)36/h16-19,32-33H,2-15H2,1H3,(H,34,35,36).

What are the key properties of 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 608.65 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88946612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).