7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

C27H44F2O6 — CID 58696576

IUPAC7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H44F2O6/c1-2-3-4-10-17-27(28,29)24(31)16-15-21-20(12-7-5-6-8-13-25(32)33)22(30)19-23(21)35-26-14-9-11-18-34-26/h20-21,23,26H,2-19H2,1H3,(H,32,33)/t20?,21-,23+,26?/m1/s1
InChIKeyNLWYMWIBMWZUBM-TVGBIODXSA-N
MW502.64 g/mol
LogP6.48
Rot. Bonds18

About 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid

7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (PubChem CID 58696576) has the molecular formula C27H44F2O6 and a molecular weight of 502.64 g/mol. Its IUPAC name is 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
PubChem CID58696576
Molecular FormulaC27H44F2O6
Molecular Weight502.64 g/mol
Exact Mass502.31
IUPAC Name7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
SMILESCCCCCCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H44F2O6/c1-2-3-4-10-17-27(28,29)24(31)16-15-21-20(12-7-5-6-8-13-25(32)33)22(30)19-23(21)35-26-14-9-11-18-34-26/h20-21,23,26H,2-19H2,1H3,(H,32,33)/t20?,21-,23+,26?/m1/s1
InChIKeyNLWYMWIBMWZUBM-TVGBIODXSA-N
XLogP6.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
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 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid (CID 58696576) is 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is CCCCCCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)C(=O)C[C@@H]1OC1CCCCO1.
What is the InChIKey of 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NLWYMWIBMWZUBM-TVGBIODXSA-N. The full InChI is InChI=1S/C27H44F2O6/c1-2-3-4-10-17-27(28,29)24(31)16-15-21-20(12-7-5-6-8-13-25(32)33)22(30)19-23(21)35-26-14-9-11-18-34-26/h20-21,23,26H,2-19H2,1H3,(H,32,33)/t20?,21-,23+,26?/m1/s1.
What are the key properties of 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid?
7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 502.64 g/mol, XLogP of 6.48, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 58696576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).