1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

C25H34F2O13S — CID 154992413

IUPAC1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOCC(C)(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C25H34F2O13S/c1-12(25(26,27)41(32,33)34)36-13(28)7-8-14(29)37-19-18-16(15-17(38-18)20(19)39-21(15)30)22(31)40-24(9-5-6-10-24)23(2,3)11-35-4/h12,15-20H,5-11H2,1-4H3,(H,32,33,34)
InChIKeyGISMSCPXNWWGOP-UHFFFAOYSA-N
MW612.60 g/mol
LogP1.56
Rot. Bonds12

About 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (PubChem CID 154992413) has the molecular formula C25H34F2O13S and a molecular weight of 612.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
PubChem CID154992413
Molecular FormulaC25H34F2O13S
Molecular Weight612.60 g/mol
Exact Mass612.17
IUPAC Name1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCOCC(C)(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C25H34F2O13S/c1-12(25(26,27)41(32,33)34)36-13(28)7-8-14(29)37-19-18-16(15-17(38-18)20(19)39-21(15)30)22(31)40-24(9-5-6-10-24)23(2,3)11-35-4/h12,15-20H,5-11H2,1-4H3,(H,32,33,34)
InChIKeyGISMSCPXNWWGOP-UHFFFAOYSA-N
XLogP1.56
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid (CID 154992413) is 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is COCC(C)(C)C1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
The InChIKey is GISMSCPXNWWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O13S/c1-12(25(26,27)41(32,33)34)36-13(28)7-8-14(29)37-19-18-16(15-17(38-18)20(19)39-21(15)30)22(31)40-24(9-5-6-10-24)23(2,3)11-35-4/h12,15-20H,5-11H2,1-4H3,(H,32,33,34).
What are the key properties of 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid has a molecular weight of 612.60 g/mol, XLogP of 1.56, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[9-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 154992413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).