(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid

C26H44F2O6 — CID 71181729

IUPAC(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid
SMILESCCCCC(F)(F)C(=O)CCC[C@@H](CCCCCCC(=O)O)C(=O)C[C@H](C)OC1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-3-4-17-26(27,28)23(30)14-11-13-21(12-7-5-6-8-15-24(31)32)22(29)19-20(2)34-25-16-9-10-18-33-25/h20-21,25H,3-19H2,1-2H3,(H,31,32)/t20-,21+,25?/m0/s1
InChIKeyZTKGJSHUHCMROL-SXNCYPNXSA-N
MW490.63 g/mol
LogP6.48
Rot. Bonds20

About (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid

(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid (PubChem CID 71181729) has the molecular formula C26H44F2O6 and a molecular weight of 490.63 g/mol. Its IUPAC name is (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid.

Molecular Properties

Compound Name(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid
PubChem CID71181729
Molecular FormulaC26H44F2O6
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Name(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid
SMILESCCCCC(F)(F)C(=O)CCC[C@@H](CCCCCCC(=O)O)C(=O)C[C@H](C)OC1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-3-4-17-26(27,28)23(30)14-11-13-21(12-7-5-6-8-15-24(31)32)22(29)19-20(2)34-25-16-9-10-18-33-25/h20-21,25H,3-19H2,1-2H3,(H,31,32)/t20-,21+,25?/m0/s1
InChIKeyZTKGJSHUHCMROL-SXNCYPNXSA-N
XLogP6.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid?
The IUPAC name of (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid (CID 71181729) is (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid.
What is the SMILES notation for (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid?
The canonical SMILES for (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid is CCCCC(F)(F)C(=O)CCC[C@@H](CCCCCCC(=O)O)C(=O)C[C@H](C)OC1CCCCO1.
What is the InChIKey of (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid?
The InChIKey is ZTKGJSHUHCMROL-SXNCYPNXSA-N. The full InChI is InChI=1S/C26H44F2O6/c1-3-4-17-26(27,28)23(30)14-11-13-21(12-7-5-6-8-15-24(31)32)22(29)19-20(2)34-25-16-9-10-18-33-25/h20-21,25H,3-19H2,1-2H3,(H,31,32)/t20-,21+,25?/m0/s1.
What are the key properties of (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid?
(8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid has a molecular weight of 490.63 g/mol, XLogP of 6.48, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-13,13-difluoro-8-[(3S)-3-(oxan-2-yloxy)butanoyl]-12-oxoheptadecanoic acid is sourced from PubChem (CID 71181729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).