2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C39H54F2O13S — CID 130409944

IUPAC2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=CC1CC2CCCC(C(=O)OCC3(COC(=O)C45CCCC(CC(C=O)C4)C5)COC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)OC3)(C1)C2
InChIInChI=1S/C39H54F2O13S/c40-39(41,55(47,48)49)34(46)54-38-9-3-6-27(17-38)12-30(18-38)31-50-21-35(22-51-31,23-52-32(44)36-7-1-4-25(13-36)10-28(15-36)19-42)24-53-33(45)37-8-2-5-26(14-37)11-29(16-37)20-43/h19-20,25-31H,1-18,21-24H2,(H,47,48,49)
InChIKeyBXXBRSKWEJYIGO-UHFFFAOYSA-N
MW800.91 g/mol
LogP5.37
Rot. Bonds12

About 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 130409944) has the molecular formula C39H54F2O13S and a molecular weight of 800.91 g/mol. Its IUPAC name is 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID130409944
Molecular FormulaC39H54F2O13S
Molecular Weight800.91 g/mol
Exact Mass800.33
IUPAC Name2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=CC1CC2CCCC(C(=O)OCC3(COC(=O)C45CCCC(CC(C=O)C4)C5)COC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)OC3)(C1)C2
InChIInChI=1S/C39H54F2O13S/c40-39(41,55(47,48)49)34(46)54-38-9-3-6-27(17-38)12-30(18-38)31-50-21-35(22-51-31,23-52-32(44)36-7-1-4-25(13-36)10-28(15-36)19-42)24-53-33(45)37-8-2-5-26(14-37)11-29(16-37)20-43/h19-20,25-31H,1-18,21-24H2,(H,47,48,49)
InChIKeyBXXBRSKWEJYIGO-UHFFFAOYSA-N
XLogP5.37
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 130409944) is 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is O=CC1CC2CCCC(C(=O)OCC3(COC(=O)C45CCCC(CC(C=O)C4)C5)COC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)OC3)(C1)C2.
What is the InChIKey of 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is BXXBRSKWEJYIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F2O13S/c40-39(41,55(47,48)49)34(46)54-38-9-3-6-27(17-38)12-30(18-38)31-50-21-35(22-51-31,23-52-32(44)36-7-1-4-25(13-36)10-28(15-36)19-42)24-53-33(45)37-8-2-5-26(14-37)11-29(16-37)20-43/h19-20,25-31H,1-18,21-24H2,(H,47,48,49).
What are the key properties of 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 800.91 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5,5-bis[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 130409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).