2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate

C22H31F2NO11S2 — CID 122661260

IUPAC2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)NS(=O)(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C22H31F2NO11S2/c1-21(2,3)35-20(28)13-7-5-4-6-12(13)18(26)33-10-22(23,24)37(29,30)25-38(31,32)36-16-11-8-14-15(9-11)19(27)34-17(14)16/h11-17,25H,4-10H2,1-3H3
InChIKeyOBQVCJPFJVGPAP-UHFFFAOYSA-N
MW587.62 g/mol
LogP1.40
Rot. Bonds9

About 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate

2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 122661260) has the molecular formula C22H31F2NO11S2 and a molecular weight of 587.62 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID122661260
Molecular FormulaC22H31F2NO11S2
Molecular Weight587.62 g/mol
Exact Mass587.13
IUPAC Name2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)NS(=O)(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C22H31F2NO11S2/c1-21(2,3)35-20(28)13-7-5-4-6-12(13)18(26)33-10-22(23,24)37(29,30)25-38(31,32)36-16-11-8-14-15(9-11)19(27)34-17(14)16/h11-17,25H,4-10H2,1-3H3
InChIKeyOBQVCJPFJVGPAP-UHFFFAOYSA-N
XLogP1.40
TPSA168.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate with MolForge

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Related Compounds

1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 140618189
1,1,1-trifluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-2-sulfonate
CID 140620807
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
2-methylbutan-2-yl 3-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]acetyl]oxyadamantane-1-carboxylate
CID 122661215
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonoperoxoic acid
CID 147640094
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
1,1,1,2-tetrafluoro-3-oxo-3-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]propane-2-sulfonic acid
CID 88566766

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate (CID 122661260) is 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCCCC1C(=O)OCC(F)(F)S(=O)(=O)NS(=O)(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is OBQVCJPFJVGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO11S2/c1-21(2,3)35-20(28)13-7-5-4-6-12(13)18(26)33-10-22(23,24)37(29,30)25-38(31,32)36-16-11-8-14-15(9-11)19(27)34-17(14)16/h11-17,25H,4-10H2,1-3H3.
What are the key properties of 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate?
2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 587.62 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-[2,2-difluoro-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxysulfonylsulfamoyl]ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 122661260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).