2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C41H62F2O11S — CID 166934930

IUPAC2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1CC2CC(O)CC(C(=O)OCC3(COC(=O)C45CC(C)CC(CC(O)C4)C5)CCC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)CC3)(C1)C2
InChIInChI=1S/C41H62F2O11S/c1-25-10-28-13-32(44)21-38(15-25,17-28)34(46)52-23-37(24-53-35(47)39-16-26(2)11-29(18-39)14-33(45)22-39)8-5-30(6-9-37)31-12-27-4-3-7-40(19-27,20-31)54-36(48)41(42,43)55(49,50)51/h25-33,44-45H,3-24H2,1-2H3,(H,49,50,51)
InChIKeyDMCLEBGYRKAPRZ-UHFFFAOYSA-N
MW801.00 g/mol
LogP6.77
Rot. Bonds10

About 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 166934930) has the molecular formula C41H62F2O11S and a molecular weight of 801.00 g/mol. Its IUPAC name is 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID166934930
Molecular FormulaC41H62F2O11S
Molecular Weight801.00 g/mol
Exact Mass800.40
IUPAC Name2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1CC2CC(O)CC(C(=O)OCC3(COC(=O)C45CC(C)CC(CC(O)C4)C5)CCC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)CC3)(C1)C2
InChIInChI=1S/C41H62F2O11S/c1-25-10-28-13-32(44)21-38(15-25,17-28)34(46)52-23-37(24-53-35(47)39-16-26(2)11-29(18-39)14-33(45)22-39)8-5-30(6-9-37)31-12-27-4-3-7-40(19-27,20-31)54-36(48)41(42,43)55(49,50)51/h25-33,44-45H,3-24H2,1-2H3,(H,49,50,51)
InChIKeyDMCLEBGYRKAPRZ-UHFFFAOYSA-N
XLogP6.77
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 56.77
H-Bond Donors ≤ 53
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-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 166934930) is 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1CC2CC(O)CC(C(=O)OCC3(COC(=O)C45CC(C)CC(CC(O)C4)C5)CCC(C4CC5CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C5)C4)CC3)(C1)C2.
What is the InChIKey of 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is DMCLEBGYRKAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62F2O11S/c1-25-10-28-13-32(44)21-38(15-25,17-28)34(46)52-23-37(24-53-35(47)39-16-26(2)11-29(18-39)14-33(45)22-39)8-5-30(6-9-37)31-12-27-4-3-7-40(19-27,20-31)54-36(48)41(42,43)55(49,50)51/h25-33,44-45H,3-24H2,1-2H3,(H,49,50,51).
What are the key properties of 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 801.00 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 166934930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).