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

C20H36O5S — CID 22827962

IUPAC7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCS(=O)(=O)CC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H36O5S/c1-2-3-8-14-26(23,24)15-13-17-16(18-11-12-19(17)25-18)9-6-4-5-7-10-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyREZCAGGZVLEZGD-HCXYKTFWSA-N
MW388.57 g/mol
LogP4.20
Rot. Bonds14

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

7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 22827962) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID22827962
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCCS(=O)(=O)CC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C20H36O5S/c1-2-3-8-14-26(23,24)15-13-17-16(18-11-12-19(17)25-18)9-6-4-5-7-10-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyREZCAGGZVLEZGD-HCXYKTFWSA-N
XLogP4.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 54.20
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-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 22827962) is 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCCS(=O)(=O)CC[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-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is REZCAGGZVLEZGD-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H36O5S/c1-2-3-8-14-26(23,24)15-13-17-16(18-11-12-19(17)25-18)9-6-4-5-7-10-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/t16-,17+,18-,19+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(2-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 388.57 g/mol, XLogP of 4.20, 14 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-pentylsulfonylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 22827962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).