2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C26H34F2O13S — CID 159458742

IUPAC2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CCCC2)CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H34F2O13S/c1-13(26(27,28)42(33,34)35)37-15(29)11-36-12-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(9-5-2-6-10-25)14-7-3-4-8-14/h13-14,17-22H,2-12H2,1H3,(H,33,34,35)
InChIKeyWZCURIZKCAYQPF-UHFFFAOYSA-N
MW624.61 g/mol
LogP1.70
Rot. Bonds11

About 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159458742) has the molecular formula C26H34F2O13S and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID159458742
Molecular FormulaC26H34F2O13S
Molecular Weight624.61 g/mol
Exact Mass624.17
IUPAC Name2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CCCC2)CCCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C26H34F2O13S/c1-13(26(27,28)42(33,34)35)37-15(29)11-36-12-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(9-5-2-6-10-25)14-7-3-4-8-14/h13-14,17-22H,2-12H2,1H3,(H,33,34,35)
InChIKeyWZCURIZKCAYQPF-UHFFFAOYSA-N
XLogP1.70
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 51.70
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 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 159458742) is 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)COCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1(C2CCCC2)CCCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is WZCURIZKCAYQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O13S/c1-13(26(27,28)42(33,34)35)37-15(29)11-36-12-16(30)38-21-20-18(17-19(39-20)22(21)40-23(17)31)24(32)41-25(9-5-2-6-10-25)14-7-3-4-8-14/h13-14,17-22H,2-12H2,1H3,(H,33,34,35).
What are the key properties of 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 624.61 g/mol, XLogP of 1.70, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[9-(1-cyclopentylcyclohexyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethoxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).