4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate

C19H26F2O9S — CID 89114082

IUPAC4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OCC(C)(F)F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H26F2O9S/c1-4-18(2,7-13(22)28-9-19(3,20)21)17(24)27-8-14(23)29-15-10-5-11-12(6-10)31(25,26)30-16(11)15/h10-12,15-16H,4-9H2,1-3H3
InChIKeyQOGZJONWPHBHBN-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.58
Rot. Bonds9

About 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate

4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate (PubChem CID 89114082) has the molecular formula C19H26F2O9S and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
PubChem CID89114082
Molecular FormulaC19H26F2O9S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate
SMILESCCC(C)(CC(=O)OCC(C)(F)F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C19H26F2O9S/c1-4-18(2,7-13(22)28-9-19(3,20)21)17(24)27-8-14(23)29-15-10-5-11-12(6-10)31(25,26)30-16(11)15/h10-12,15-16H,4-9H2,1-3H3
InChIKeyQOGZJONWPHBHBN-UHFFFAOYSA-N
XLogP1.58
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate?
The IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate (CID 89114082) is 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate is CCC(C)(CC(=O)OCC(C)(F)F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate?
The InChIKey is QOGZJONWPHBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O9S/c1-4-18(2,7-13(22)28-9-19(3,20)21)17(24)27-8-14(23)29-15-10-5-11-12(6-10)31(25,26)30-16(11)15/h10-12,15-16H,4-9H2,1-3H3.
What are the key properties of 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate?
4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate has a molecular weight of 468.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-difluoropropyl) 1-O-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 89114082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).