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

C22H40O5S — CID 54138500

IUPAC7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCS(=O)(=O)CCCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H40O5S/c1-2-3-9-16-28(25,26)17-10-8-12-19-18(20-14-15-21(19)27-20)11-6-4-5-7-13-22(23)24/h18-21H,2-17H2,1H3,(H,23,24)/t18-,19+,20-,21+/m1/s1
InChIKeyNZKHCNZGDXGLOF-MHTWAQMVSA-N
MW416.62 g/mol
LogP4.98
Rot. Bonds16

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

7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 54138500) has the molecular formula C22H40O5S and a molecular weight of 416.62 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID54138500
Molecular FormulaC22H40O5S
Molecular Weight416.62 g/mol
Exact Mass416.26
IUPAC Name7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCS(=O)(=O)CCCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H40O5S/c1-2-3-9-16-28(25,26)17-10-8-12-19-18(20-14-15-21(19)27-20)11-6-4-5-7-13-22(23)24/h18-21H,2-17H2,1H3,(H,23,24)/t18-,19+,20-,21+/m1/s1
InChIKeyNZKHCNZGDXGLOF-MHTWAQMVSA-N
XLogP4.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 54.98
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-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 54138500) is 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCCS(=O)(=O)CCCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is NZKHCNZGDXGLOF-MHTWAQMVSA-N. The full InChI is InChI=1S/C22H40O5S/c1-2-3-9-16-28(25,26)17-10-8-12-19-18(20-14-15-21(19)27-20)11-6-4-5-7-13-22(23)24/h18-21H,2-17H2,1H3,(H,23,24)/t18-,19+,20-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 416.62 g/mol, XLogP of 4.98, 16 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-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 54138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).