2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

C20H23F2O11S- — CID 164728403

IUPAC2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1
InChIInChI=1S/C20H24F2O11S/c1-2-19(5-3-4-6-19)33-17(25)13-10-7-9-12(13)16(24)32-15(9)14(10)31-11(23)8-30-18(26)20(21,22)34(27,28)29/h9-10,12-15H,2-8H2,1H3,(H,27,28,29)/p-1
InChIKeyKVTSHWQTECUBOU-UHFFFAOYSA-M
MW509.46 g/mol
LogP0.65
Rot. Bonds8

About 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 164728403) has the molecular formula C20H23F2O11S- and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID164728403
Molecular FormulaC20H23F2O11S-
Molecular Weight509.46 g/mol
Exact Mass509.09
IUPAC Name2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1
InChIInChI=1S/C20H24F2O11S/c1-2-19(5-3-4-6-19)33-17(25)13-10-7-9-12(13)16(24)32-15(9)14(10)31-11(23)8-30-18(26)20(21,22)34(27,28)29/h9-10,12-15H,2-8H2,1H3,(H,27,28,29)/p-1
InChIKeyKVTSHWQTECUBOU-UHFFFAOYSA-M
XLogP0.65
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 164728403) is 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1.
What is the InChIKey of 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is KVTSHWQTECUBOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24F2O11S/c1-2-19(5-3-4-6-19)33-17(25)13-10-7-9-12(13)16(24)32-15(9)14(10)31-11(23)8-30-18(26)20(21,22)34(27,28)29/h9-10,12-15H,2-8H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 509.46 g/mol, XLogP of 0.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 164728403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).