2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C24H32F2O11S — CID 154992659

IUPAC2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C1CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H32F2O11S/c1-11(24(25,26)38(31,32)33)34-15(27)8-9-16(28)35-19-14-10-13-17(21(29)36-20(13)19)18(14)22(30)37-23(2,3)12-6-4-5-7-12/h11-14,17-20H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyRYTGXDMFLVQLDF-UHFFFAOYSA-N
MW566.57 g/mol
LogP2.41
Rot. Bonds10

About 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992659) has the molecular formula C24H32F2O11S and a molecular weight of 566.57 g/mol. Its IUPAC name is 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID154992659
Molecular FormulaC24H32F2O11S
Molecular Weight566.57 g/mol
Exact Mass566.16
IUPAC Name2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C1CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C24H32F2O11S/c1-11(24(25,26)38(31,32)33)34-15(27)8-9-16(28)35-19-14-10-13-17(21(29)36-20(13)19)18(14)22(30)37-23(2,3)12-6-4-5-7-12/h11-14,17-20H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyRYTGXDMFLVQLDF-UHFFFAOYSA-N
XLogP2.41
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[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-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992659) is 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[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-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[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-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)CCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)(C)C1CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is RYTGXDMFLVQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O11S/c1-11(24(25,26)38(31,32)33)34-15(27)8-9-16(28)35-19-14-10-13-17(21(29)36-20(13)19)18(14)22(30)37-23(2,3)12-6-4-5-7-12/h11-14,17-20H,4-10H2,1-3H3,(H,31,32,33).
What are the key properties of 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 566.57 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).