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-methylidenebutanedioate

C17H20F2O9S — CID 89114045

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-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C17H20F2O9S/c1-8(3-12(20)26-7-17(2,18)19)16(22)25-6-13(21)27-14-9-4-10-11(5-9)29(23,24)28-15(10)14/h9-11,14-15H,1,3-7H2,2H3
InChIKeyHNEXTDGNBOKUCS-UHFFFAOYSA-N
MW438.40 g/mol
LogP0.72
Rot. Bonds8

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-methylidenebutanedioate

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-methylidenebutanedioate (PubChem CID 89114045) has the molecular formula C17H20F2O9S and a molecular weight of 438.40 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-methylidenebutanedioate.

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-methylidenebutanedioate
PubChem CID89114045
Molecular FormulaC17H20F2O9S
Molecular Weight438.40 g/mol
Exact Mass438.08
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-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(C)(F)F)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C17H20F2O9S/c1-8(3-12(20)26-7-17(2,18)19)16(22)25-6-13(21)27-14-9-4-10-11(5-9)29(23,24)28-15(10)14/h9-11,14-15H,1,3-7H2,2H3
InChIKeyHNEXTDGNBOKUCS-UHFFFAOYSA-N
XLogP0.72
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylidenebutanedioate with MolForge

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Related Compounds

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
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] (2S)-2-(aziridin-2-yl)-2-iodopropanoate
CID 126664112
5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)acetic acid
CID 161499516
[4-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2,2,3,3-tetrafluorobutyl] 2,2-difluoropropanoate
CID 121460789
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 160992315
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91096944
2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoroethanesulfinic acid
CID 118213392
N-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxymethoxy]ethyl]-2,2-dimethylpropanamide
CID 121380643
[3-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58264896
4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate
CID 89113961
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.3.1.03,7]decan-2-yl) 2-chloroacetate
CID 58264917
N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
CID 162202640

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-methylidenebutanedioate?
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-methylidenebutanedioate (CID 89114045) 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-methylidenebutanedioate.
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-methylidenebutanedioate?
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-methylidenebutanedioate is C=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-methylidenebutanedioate?
The InChIKey is HNEXTDGNBOKUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2O9S/c1-8(3-12(20)26-7-17(2,18)19)16(22)25-6-13(21)27-14-9-4-10-11(5-9)29(23,24)28-15(10)14/h9-11,14-15H,1,3-7H2,2H3.
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-methylidenebutanedioate?
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-methylidenebutanedioate has a molecular weight of 438.40 g/mol, XLogP of 0.72, 8 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-methylidenebutanedioate is sourced from PubChem (CID 89114045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).