2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

C26H36F2O12S — CID 154992495

IUPAC2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(C)C(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)OC1CCCCC1
InChIInChI=1S/C26H36F2O12S/c1-12(2)25(37-14-7-5-4-6-8-14)40-24(32)20-15-11-16-19(20)23(31)39-22(16)21(15)38-18(30)10-9-17(29)36-13(3)26(27,28)41(33,34)35/h12-16,19-22,25H,4-11H2,1-3H3,(H,33,34,35)
InChIKeyKKEVROHNQSVDIM-UHFFFAOYSA-N
MW610.62 g/mol
LogP2.77
Rot. Bonds12

About 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 154992495) has the molecular formula C26H36F2O12S and a molecular weight of 610.62 g/mol. Its IUPAC name is 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID154992495
Molecular FormulaC26H36F2O12S
Molecular Weight610.62 g/mol
Exact Mass610.19
IUPAC Name2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCC(C)C(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)OC1CCCCC1
InChIInChI=1S/C26H36F2O12S/c1-12(2)25(37-14-7-5-4-6-8-14)40-24(32)20-15-11-16-19(20)23(31)39-22(16)21(15)38-18(30)10-9-17(29)36-13(3)26(27,28)41(33,34)35/h12-16,19-22,25H,4-11H2,1-3H3,(H,33,34,35)
InChIKeyKKEVROHNQSVDIM-UHFFFAOYSA-N
XLogP2.77
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 154992495) is 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(C)C(OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)O)OC1CCCCC1.
What is the InChIKey of 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is KKEVROHNQSVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O12S/c1-12(2)25(37-14-7-5-4-6-8-14)40-24(32)20-15-11-16-19(20)23(31)39-22(16)21(15)38-18(30)10-9-17(29)36-13(3)26(27,28)41(33,34)35/h12-16,19-22,25H,4-11H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 610.62 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-(1-cyclohexyloxy-2-methylpropoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 154992495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).