1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

C39H54F2O13S — CID 130409890

IUPAC1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC(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)CC(C2)C1=O
InChIInChI=1S/C39H54F2O13S/c1-23-8-26-11-28(31(23)43)13-29(12-26)32(44)50-19-36(22-53-34(45)37-6-2-4-24(14-37)9-27(15-37)18-42)20-51-33(52-21-36)30-10-25-5-3-7-38(16-25,17-30)54-35(46)39(40,41)55(47,48)49/h18,23-30,33H,2-17,19-22H2,1H3,(H,47,48,49)
InChIKeyNYBUBHIXMKKKQQ-UHFFFAOYSA-N
MW800.91 g/mol
LogP5.22
Rot. Bonds11

About 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 130409890) has the molecular formula C39H54F2O13S and a molecular weight of 800.91 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
PubChem CID130409890
Molecular FormulaC39H54F2O13S
Molecular Weight800.91 g/mol
Exact Mass800.33
IUPAC Name1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC(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)CC(C2)C1=O
InChIInChI=1S/C39H54F2O13S/c1-23-8-26-11-28(31(23)43)13-29(12-26)32(44)50-19-36(22-53-34(45)37-6-2-4-24(14-37)9-27(15-37)18-42)20-51-33(52-21-36)30-10-25-5-3-7-38(16-25,17-30)54-35(46)39(40,41)55(47,48)49/h18,23-30,33H,2-17,19-22H2,1H3,(H,47,48,49)
InChIKeyNYBUBHIXMKKKQQ-UHFFFAOYSA-N
XLogP5.22
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 55.22
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'}

Analyze 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid (CID 130409890) is 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is CC1CC2CC(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)CC(C2)C1=O.
What is the InChIKey of 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is NYBUBHIXMKKKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54F2O13S/c1-23-8-26-11-28(31(23)43)13-29(12-26)32(44)50-19-36(22-53-34(45)37-6-2-4-24(14-37)9-27(15-37)18-42)20-51-33(52-21-36)30-10-25-5-3-7-38(16-25,17-30)54-35(46)39(40,41)55(47,48)49/h18,23-30,33H,2-17,19-22H2,1H3,(H,47,48,49).
What are the key properties of 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 800.91 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-[5-[(3-formylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methyl-6-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 130409890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).