2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C39H56F2O11S — CID 130410005

About 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 130410005) has the molecular formula C39H56F2O11S and a molecular weight of 770.93 g/mol. Its IUPAC name is 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 130410005
• Molecular Formula: C39H56F2O11S
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.35
• IUPAC Name: 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CC1CC2CCCC(C(=O)OCC3(COC(=O)C45CC6CC(CC(C6)C4)C5)COC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)OC3)(C1)C2
• InChI: InChI=1S/C39H56F2O11S/c1-24-8-25-4-2-6-36(13-24,14-25)32(42)50-22-35(23-51-33(43)37-15-27-9-28(16-37)11-29(10-27)17-37)20-48-31(49-21-35)30-12-26-5-3-7-38(18-26,19-30)52-34(44)39(40,41)53(45,46)47/h24-31H,2-23H2,1H3,(H,45,46,47)
• InChIKey: DFSNWKYGTYHYJN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	6.62
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-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 130410005) is 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1CC2CCCC(C(=O)OCC3(COC(=O)C45CC6CC(CC(C6)C4)C5)COC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)OC3)(C1)C2.

What is the InChIKey of 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is DFSNWKYGTYHYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56F2O11S/c1-24-8-25-4-2-6-36(13-24,14-25)32(42)50-22-35(23-51-33(43)37-15-27-9-28(16-37)11-29(10-27)17-37)20-48-31(49-21-35)30-12-26-5-3-7-38(18-26,19-30)52-34(44)39(40,41)53(45,46)47/h24-31H,2-23H2,1H3,(H,45,46,47).

What are the key properties of 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 770.93 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 130410005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).