1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid

C29H38F2O12S — CID 160651887

About 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 160651887) has the molecular formula C29H38F2O12S and a molecular weight of 648.67 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
• PubChem CID: 160651887
• Molecular Formula: C29H38F2O12S
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.21
• IUPAC Name: 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid
• SMILES: CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC2C3CCC(C3)C2C1
• InChI: InChI=1S/C29H38F2O12S/c1-12(2)28(8-18-14-4-5-15(6-14)19(18)9-28)43-27(35)23-17-7-16-22(23)26(34)42-25(16)24(17)41-21(33)11-39-10-20(32)40-13(3)29(30,31)44(36,37)38/h12-19,22-25H,4-11H2,1-3H3,(H,36,37,38)
• InChIKey: DRPLCLCOXVFSMO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid (CID 160651887) is 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is CC(C)C1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC2C3CCC(C3)C2C1.

What is the InChIKey of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?

The InChIKey is DRPLCLCOXVFSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O12S/c1-12(2)28(8-18-14-4-5-15(6-14)19(18)9-28)43-27(35)23-17-7-16-22(23)26(34)42-25(16)24(17)41-21(33)11-39-10-20(32)40-13(3)29(30,31)44(36,37)38/h12-19,22-25H,4-11H2,1-3H3,(H,36,37,38).

What are the key properties of 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 648.67 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[2-oxo-2-[[5-oxo-9-[(4-propan-2-yl-4-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethoxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 160651887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).