2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid

C41H64F2O11S — CID 146387687

IUPAC2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C(=O)OCC1(COC(=O)C34CCCC(CC(C)C3)C4)COC(C(CCC(=O)OCC(F)(F)S(=O)(=O)O)CC3CCCCC3)OC1)C2
InChIInChI=1S/C41H64F2O11S/c1-27-13-31-16-32(14-27)19-34(18-31)36(45)51-22-39(25-54-38(46)40-12-6-9-30(21-40)15-28(2)20-40)23-52-37(53-24-39)33(17-29-7-4-3-5-8-29)10-11-35(44)50-26-41(42,43)55(47,48)49/h27-34,37H,3-26H2,1-2H3,(H,47,48,49)
InChIKeyPCDIYUITFBPZEO-UHFFFAOYSA-N
MW803.01 g/mol
LogP7.89
Rot. Bonds15

About 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid

2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 146387687) has the molecular formula C41H64F2O11S and a molecular weight of 803.01 g/mol. Its IUPAC name is 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID146387687
Molecular FormulaC41H64F2O11S
Molecular Weight803.01 g/mol
Exact Mass802.41
IUPAC Name2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCC1CC2CC(C1)CC(C(=O)OCC1(COC(=O)C34CCCC(CC(C)C3)C4)COC(C(CCC(=O)OCC(F)(F)S(=O)(=O)O)CC3CCCCC3)OC1)C2
InChIInChI=1S/C41H64F2O11S/c1-27-13-31-16-32(14-27)19-34(18-31)36(45)51-22-39(25-54-38(46)40-12-6-9-30(21-40)15-28(2)20-40)23-52-37(53-24-39)33(17-29-7-4-3-5-8-29)10-11-35(44)50-26-41(42,43)55(47,48)49/h27-34,37H,3-26H2,1-2H3,(H,47,48,49)
InChIKeyPCDIYUITFBPZEO-UHFFFAOYSA-N
XLogP7.89
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.01
LogP ≤ 57.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid (CID 146387687) is 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid is CC1CC2CC(C1)CC(C(=O)OCC1(COC(=O)C34CCCC(CC(C)C3)C4)COC(C(CCC(=O)OCC(F)(F)S(=O)(=O)O)CC3CCCCC3)OC1)C2.
What is the InChIKey of 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is PCDIYUITFBPZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64F2O11S/c1-27-13-31-16-32(14-27)19-34(18-31)36(45)51-22-39(25-54-38(46)40-12-6-9-30(21-40)15-28(2)20-40)23-52-37(53-24-39)33(17-29-7-4-3-5-8-29)10-11-35(44)50-26-41(42,43)55(47,48)49/h27-34,37H,3-26H2,1-2H3,(H,47,48,49).
What are the key properties of 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 803.01 g/mol, XLogP of 7.89, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-4-[5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-1,3-dioxan-2-yl]pentanoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 146387687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).