7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C21H36O5S — CID 54421091

IUPAC7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)14-15-27(24,25)16-8-4-3-5-9-16/h16-20H,1-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1
InChIKeyWAVQTGGAOXYBNN-WCIQWLHISA-N
MW400.58 g/mol
LogP4.34
Rot. Bonds11

About 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54421091) has the molecular formula C21H36O5S and a molecular weight of 400.58 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54421091
Molecular FormulaC21H36O5S
Molecular Weight400.58 g/mol
Exact Mass400.23
IUPAC Name7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)14-15-27(24,25)16-8-4-3-5-9-16/h16-20H,1-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1
InChIKeyWAVQTGGAOXYBNN-WCIQWLHISA-N
XLogP4.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54421091) is 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CCS(=O)(=O)C2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is WAVQTGGAOXYBNN-WCIQWLHISA-N. The full InChI is InChI=1S/C21H36O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)14-15-27(24,25)16-8-4-3-5-9-16/h16-20H,1-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 400.58 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(2-cyclohexylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54421091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).