1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid

C26H32F2O13S — CID 159678591

IUPAC1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CC3CCC2O3)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H32F2O13S/c1-11(26(27,28)42(33,34)35)36-15(29)6-7-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(8-2-3-9-25)13-10-12-4-5-14(13)37-12/h11-14,17-22H,2-10H2,1H3,(H,33,34,35)
InChIKeyOOKOMBNVZXHOIE-UHFFFAOYSA-N
MW622.59 g/mol
LogP1.45
Rot. Bonds10

About 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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 159678591) has the molecular formula C26H32F2O13S and a molecular weight of 622.59 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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 CID159678591
Molecular FormulaC26H32F2O13S
Molecular Weight622.59 g/mol
Exact Mass622.15
IUPAC Name1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CC3CCC2O3)CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H32F2O13S/c1-11(26(27,28)42(33,34)35)36-15(29)6-7-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(8-2-3-9-25)13-10-12-4-5-14(13)37-12/h11-14,17-22H,2-10H2,1H3,(H,33,34,35)
InChIKeyOOKOMBNVZXHOIE-UHFFFAOYSA-N
XLogP1.45
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 51.45
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'}

Analyze 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl]oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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 159678591) is 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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 CC(OC(=O)CCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CC3CCC2O3)CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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 OOKOMBNVZXHOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O13S/c1-11(26(27,28)42(33,34)35)36-15(29)6-7-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(8-2-3-9-25)13-10-12-4-5-14(13)37-12/h11-14,17-22H,2-10H2,1H3,(H,33,34,35).
What are the key properties of 1,1-difluoro-2-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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-(7-oxabicyclo[2.2.1]heptan-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 622.59 g/mol, XLogP of 1.45, 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-[4-[[9-[1-(7-oxabicyclo[2.2.1]heptan-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 159678591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).