1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

C38H50F2O13S — CID 161173854

About 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 161173854) has the molecular formula C38H50F2O13S and a molecular weight of 784.87 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
• PubChem CID: 161173854
• Molecular Formula: C38H50F2O13S
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.29
• IUPAC Name: 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
• SMILES: CC1(C(=O)OCC2OC(C3CC4CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)OC2COC(=O)C23CCCC(CC(C=O)C2)C3)C=C2CC(CCC2=O)C1
• InChI: InChI=1S/C38H50F2O13S/c1-35(13-24-6-7-28(42)26(11-24)17-35)32(43)49-20-29-30(21-50-33(44)36-8-2-4-22(14-36)10-25(15-36)19-41)52-31(51-29)27-12-23-5-3-9-37(16-23,18-27)53-34(45)38(39,40)54(46,47)48/h17,19,22-25,27,29-31H,2-16,18,20-21H2,1H3,(H,46,47,48)
• InChIKey: URNSBFYLYBBPFN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (CID 161173854) is 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is CC1(C(=O)OCC2OC(C3CC4CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)OC2COC(=O)C23CCCC(CC(C=O)C2)C3)C=C2CC(CCC2=O)C1.

What is the InChIKey of 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The InChIKey is URNSBFYLYBBPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2O13S/c1-35(13-24-6-7-28(42)26(11-24)17-35)32(43)49-20-29-30(21-50-33(44)36-8-2-4-22(14-36)10-25(15-36)19-41)52-31(51-29)27-12-23-5-3-9-37(16-23,18-27)53-34(45)38(39,40)54(46,47)48/h17,19,22-25,27,29-31H,2-16,18,20-21H2,1H3,(H,46,47,48).

What are the key properties of 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 784.87 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[3-[4-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(3-methyl-8-oxobicyclo[3.3.1]non-1-ene-3-carbonyl)oxymethyl]-1,3-dioxolan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 161173854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).