7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C22H40O4S — CID 18604127

IUPAC7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC(O)CCCCSCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H40O4S/c1-2-17(23)9-7-8-15-27-16-14-19-18(20-12-13-21(19)26-20)10-5-3-4-6-11-22(24)25/h17-21,23H,2-16H2,1H3,(H,24,25)/t17?,18-,19+,20-,21+/m1/s1
InChIKeyXCKHJOQANPETQI-VKQJQLINSA-N
MW400.63 g/mol
LogP5.27
Rot. Bonds16

About 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18604127) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18604127
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCC(O)CCCCSCC[C@H]1[C@@H](CCCCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H40O4S/c1-2-17(23)9-7-8-15-27-16-14-19-18(20-12-13-21(19)26-20)10-5-3-4-6-11-22(24)25/h17-21,23H,2-16H2,1H3,(H,24,25)/t17?,18-,19+,20-,21+/m1/s1
InChIKeyXCKHJOQANPETQI-VKQJQLINSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18604127) is 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCC(O)CCCCSCC[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-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is XCKHJOQANPETQI-VKQJQLINSA-N. The full InChI is InChI=1S/C22H40O4S/c1-2-17(23)9-7-8-15-27-16-14-19-18(20-12-13-21(19)26-20)10-5-3-4-6-11-22(24)25/h17-21,23H,2-16H2,1H3,(H,24,25)/t17?,18-,19+,20-,21+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 400.63 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18604127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).