1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

C39H58F2O13S — CID 155379079

About 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 155379079) has the molecular formula C39H58F2O13S and a molecular weight of 804.94 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
• PubChem CID: 155379079
• Molecular Formula: C39H58F2O13S
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.36
• IUPAC Name: 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
• SMILES: CC1CC2CC(C(=O)OCC3(COC(=O)[C@@]45CC(C)CC(CC(O)C4)C5)COC(C4CC5CCCC(C5)C4OC(=O)C(F)(F)S(=O)(=O)O)OC3)CC(O)(C1)C2
• InChI: InChI=1S/C39H58F2O13S/c1-22-6-26-10-29(42)17-37(12-22,14-26)34(44)53-21-36(18-50-32(43)28-9-25-7-23(2)13-38(46,15-25)16-28)19-51-33(52-20-36)30-11-24-4-3-5-27(8-24)31(30)54-35(45)39(40,41)55(47,48)49/h22-31,33,42,46H,3-21H2,1-2H3,(H,47,48,49)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33?,36?,37-,38?/m1/s1
• InChIKey: VTTBSOQTJNZHDK-KFCBUWASSA-N
• XLogP: 4.81
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (CID 155379079) is 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is CC1CC2CC(C(=O)OCC3(COC(=O)[C@@]45CC(C)CC(CC(O)C4)C5)COC(C4CC5CCCC(C5)C4OC(=O)C(F)(F)S(=O)(=O)O)OC3)CC(O)(C1)C2.

What is the InChIKey of 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

The InChIKey is VTTBSOQTJNZHDK-KFCBUWASSA-N. The full InChI is InChI=1S/C39H58F2O13S/c1-22-6-26-10-29(42)17-37(12-22,14-26)34(44)53-21-36(18-50-32(43)28-9-25-7-23(2)13-38(46,15-25)16-28)19-51-33(52-20-36)30-11-24-4-3-5-27(8-24)31(30)54-35(45)39(40,41)55(47,48)49/h22-31,33,42,46H,3-21H2,1-2H3,(H,47,48,49)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33?,36?,37-,38?/m1/s1.

What are the key properties of 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?

1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 804.94 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[3-[5-[[(1R)-3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-5-[(1-hydroxy-7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-2-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 155379079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).