2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C28H36F2O13S — CID 154992694

About 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992694) has the molecular formula C28H36F2O13S and a molecular weight of 650.65 g/mol. Its IUPAC name is 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 154992694
• Molecular Formula: C28H36F2O13S
• Molecular Weight: 650.65 g/mol
• Exact Mass: 650.18
• IUPAC Name: 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(OCC12CC3CC(CC(C3)C1)C2)OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C28H36F2O13S/c1-12(28(29,30)44(35,36)37)39-17(31)3-4-18(32)41-23-21-19(20-22(42-21)24(23)43-26(20)34)25(33)40-13(2)38-11-27-8-14-5-15(9-27)7-16(6-14)10-27/h12-16,19-24H,3-11H2,1-2H3,(H,35,36,37)
• InChIKey: QENYRIHDSKWYTN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	2.15
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992694) is 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OCC12CC3CC(CC(C3)C1)C2)OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is QENYRIHDSKWYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O13S/c1-12(28(29,30)44(35,36)37)39-17(31)3-4-18(32)41-23-21-19(20-22(42-21)24(23)43-26(20)34)25(33)40-13(2)38-11-27-8-14-5-15(9-27)7-16(6-14)10-27/h12-16,19-24H,3-11H2,1-2H3,(H,35,36,37).

What are the key properties of 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 650.65 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[1-(1-adamantylmethoxy)ethoxycarbonyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).