2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C27H36F2O10S — CID 89408594

About 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 89408594) has the molecular formula C27H36F2O10S and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 89408594
• Molecular Formula: C27H36F2O10S
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.20
• IUPAC Name: 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: O=C(OCC(O)COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H36F2O10S/c28-27(29,40(34,35)36)24(33)39-21-18-4-17-5-19(21)11-26(9-17,10-18)23(32)38-13-20(30)12-37-22(31)25-6-14-1-15(7-25)3-16(2-14)8-25/h14-21,30H,1-13H2,(H,34,35,36)
• InChIKey: AEHOZQONRPNZGR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 89408594) is 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(OCC(O)COC(=O)C12CC3CC(C1)C(OC(=O)C(F)(F)S(=O)(=O)O)C(C3)C2)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is AEHOZQONRPNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O10S/c28-27(29,40(34,35)36)24(33)39-21-18-4-17-5-19(21)11-26(9-17,10-18)23(32)38-13-20(30)12-37-22(31)25-6-14-1-15(7-25)3-16(2-14)8-25/h14-21,30H,1-13H2,(H,34,35,36).

What are the key properties of 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 590.64 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 89408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).