2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid

C27H44F2O11S — CID 126549392

IUPAC2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid
SMILESCC1CC2CC(O)CC(COC(COC(=O)C34CC(C)CC(CC(O)C3)C4)COC(F)(F)C(O)(O)S(=O)(=O)O)(C1)C2
InChIInChI=1S/C27H44F2O11S/c1-16-3-18-5-20(30)11-24(7-16,9-18)15-39-22(14-40-26(28,29)27(33,34)41(35,36)37)13-38-23(32)25-8-17(2)4-19(10-25)6-21(31)12-25/h16-22,30-31,33-34H,3-15H2,1-2H3,(H,35,36,37)
InChIKeySTVFLIFPWHLMAP-UHFFFAOYSA-N
MW614.70 g/mol
LogP2.20
Rot. Bonds11

About 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid

2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid (PubChem CID 126549392) has the molecular formula C27H44F2O11S and a molecular weight of 614.70 g/mol. Its IUPAC name is 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid
PubChem CID126549392
Molecular FormulaC27H44F2O11S
Molecular Weight614.70 g/mol
Exact Mass614.26
IUPAC Name2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid
SMILESCC1CC2CC(O)CC(COC(COC(=O)C34CC(C)CC(CC(O)C3)C4)COC(F)(F)C(O)(O)S(=O)(=O)O)(C1)C2
InChIInChI=1S/C27H44F2O11S/c1-16-3-18-5-20(30)11-24(7-16,9-18)15-39-22(14-40-26(28,29)27(33,34)41(35,36)37)13-38-23(32)25-8-17(2)4-19(10-25)6-21(31)12-25/h16-22,30-31,33-34H,3-15H2,1-2H3,(H,35,36,37)
InChIKeySTVFLIFPWHLMAP-UHFFFAOYSA-N
XLogP2.20
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid?
The IUPAC name of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid (CID 126549392) is 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid.
What is the SMILES notation for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid?
The canonical SMILES for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid is CC1CC2CC(O)CC(COC(COC(=O)C34CC(C)CC(CC(O)C3)C4)COC(F)(F)C(O)(O)S(=O)(=O)O)(C1)C2.
What is the InChIKey of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid?
The InChIKey is STVFLIFPWHLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O11S/c1-16-3-18-5-20(30)11-24(7-16,9-18)15-39-22(14-40-26(28,29)27(33,34)41(35,36)37)13-38-23(32)25-8-17(2)4-19(10-25)6-21(31)12-25/h16-22,30-31,33-34H,3-15H2,1-2H3,(H,35,36,37).
What are the key properties of 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid?
2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid has a molecular weight of 614.70 g/mol, XLogP of 2.20, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,1-dihydroxy-2-[3-(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxy-2-[(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl)methoxy]propoxy]ethanesulfonic acid is sourced from PubChem (CID 126549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).