1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid

C21H26F2O13S — CID 162260597

IUPAC1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H26F2O13S/c1-9(21(22,23)37(28,29)30)32-10(24)7-31-8-11(25)33-16-15-13(12-14(34-15)17(16)35-18(12)26)19(27)36-20(2)5-3-4-6-20/h9,12-17H,3-8H2,1-2H3,(H,28,29,30)
InChIKeyHTJJMFWGHCWZEY-UHFFFAOYSA-N
MW556.49 g/mol
LogP0.14
Rot. Bonds10

About 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid (PubChem CID 162260597) has the molecular formula C21H26F2O13S and a molecular weight of 556.49 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid
PubChem CID162260597
Molecular FormulaC21H26F2O13S
Molecular Weight556.49 g/mol
Exact Mass556.11
IUPAC Name1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H26F2O13S/c1-9(21(22,23)37(28,29)30)32-10(24)7-31-8-11(25)33-16-15-13(12-14(34-15)17(16)35-18(12)26)19(27)36-20(2)5-3-4-6-20/h9,12-17H,3-8H2,1-2H3,(H,28,29,30)
InChIKeyHTJJMFWGHCWZEY-UHFFFAOYSA-N
XLogP0.14
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 50.14
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-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid (CID 162260597) is 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid is CC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C)CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid?
The InChIKey is HTJJMFWGHCWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O13S/c1-9(21(22,23)37(28,29)30)32-10(24)7-31-8-11(25)33-16-15-13(12-14(34-15)17(16)35-18(12)26)19(27)36-20(2)5-3-4-6-20/h9,12-17H,3-8H2,1-2H3,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid has a molecular weight of 556.49 g/mol, XLogP of 0.14, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[2-[[9-(1-methylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 162260597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).