2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C27H40F2O7S3 — CID 130410014

About 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 130410014) has the molecular formula C27H40F2O7S3 and a molecular weight of 610.81 g/mol. Its IUPAC name is 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 130410014
• Molecular Formula: C27H40F2O7S3
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CC(CCC(=O)OCC1CSC(C2C=C3CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)S1)CC1CCCCC1
• InChI: InChI=1S/C27H40F2O7S3/c1-18(12-19-6-3-2-4-7-19)9-10-23(30)35-16-22-17-37-24(38-22)21-13-20-8-5-11-26(14-20,15-21)36-25(31)27(28,29)39(32,33)34/h13,18-19,21-22,24H,2-12,14-17H2,1H3,(H,32,33,34)
• InChIKey: GIKNKYRYSLWGQK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 130410014) is 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(CCC(=O)OCC1CSC(C2C=C3CCCC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)S1)CC1CCCCC1.

What is the InChIKey of 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is GIKNKYRYSLWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O7S3/c1-18(12-19-6-3-2-4-7-19)9-10-23(30)35-16-22-17-37-24(38-22)21-13-20-8-5-11-26(14-20,15-21)36-25(31)27(28,29)39(32,33)34/h13,18-19,21-22,24H,2-12,14-17H2,1H3,(H,32,33,34).

What are the key properties of 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 610.81 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(5-cyclohexyl-4-methylpentanoyl)oxymethyl]-1,3-dithiolan-2-yl]-1-bicyclo[3.3.1]non-4-enyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 130410014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).