2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C41H62F2O9S3 — CID 130409938

IUPAC2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCC1CCC2CC(C(=O)OCC3(COC(=O)C45CCCC(CC(C)C4)C5)CSC(C4CC5CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C5)C4)SC3)CC1C2
InChIInChI=1S/C41H62F2O9S3/c1-3-30-9-8-27-13-31(30)16-32(14-27)34(44)50-21-38(22-51-36(45)39-10-4-6-28(18-39)12-26(2)17-39)24-53-35(54-25-38)33-15-29-7-5-11-40(19-29,20-33)37(46)52-23-41(42,43)55(47,48)49/h26-33,35H,3-25H2,1-2H3,(H,47,48,49)
InChIKeyZMXHCZOVEZJNAA-UHFFFAOYSA-N
MW833.13 g/mol
LogP8.93
Rot. Bonds12

About 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 130409938) has the molecular formula C41H62F2O9S3 and a molecular weight of 833.13 g/mol. Its IUPAC name is 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID130409938
Molecular FormulaC41H62F2O9S3
Molecular Weight833.13 g/mol
Exact Mass832.35
IUPAC Name2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCC1CCC2CC(C(=O)OCC3(COC(=O)C45CCCC(CC(C)C4)C5)CSC(C4CC5CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C5)C4)SC3)CC1C2
InChIInChI=1S/C41H62F2O9S3/c1-3-30-9-8-27-13-31(30)16-32(14-27)34(44)50-21-38(22-51-36(45)39-10-4-6-28(18-39)12-26(2)17-39)24-53-35(54-25-38)33-15-29-7-5-11-40(19-29,20-33)37(46)52-23-41(42,43)55(47,48)49/h26-33,35H,3-25H2,1-2H3,(H,47,48,49)
InChIKeyZMXHCZOVEZJNAA-UHFFFAOYSA-N
XLogP8.93
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.13
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 130409938) is 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CCC1CCC2CC(C(=O)OCC3(COC(=O)C45CCCC(CC(C)C4)C5)CSC(C4CC5CCCC(C(=O)OCC(F)(F)S(=O)(=O)O)(C5)C4)SC3)CC1C2.
What is the InChIKey of 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is ZMXHCZOVEZJNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62F2O9S3/c1-3-30-9-8-27-13-31(30)16-32(14-27)34(44)50-21-38(22-51-36(45)39-10-4-6-28(18-39)12-26(2)17-39)24-53-35(54-25-38)33-15-29-7-5-11-40(19-29,20-33)37(46)52-23-41(42,43)55(47,48)49/h26-33,35H,3-25H2,1-2H3,(H,47,48,49).
What are the key properties of 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 833.13 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(6-ethylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dithian-2-yl]bicyclo[3.3.1]nonane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 130409938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).