7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

C26H44F2O6 — CID 162547036

IUPAC7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCC(C)CCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-18(2)14-15-26(27,28)23(30)13-12-20-19(9-5-3-4-6-10-24(31)32)21(29)17-22(20)34-25-11-7-8-16-33-25/h18-22,25,29H,3-17H2,1-2H3,(H,31,32)/t19?,20-,21+,22-,25?/m1/s1
InChIKeyRXFSTCNZLJSQKA-NJNVXGHCSA-N
MW490.63 g/mol
LogP5.74
Rot. Bonds16

About 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 162547036) has the molecular formula C26H44F2O6 and a molecular weight of 490.63 g/mol. Its IUPAC name is 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID162547036
Molecular FormulaC26H44F2O6
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Name7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCC(C)CCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C26H44F2O6/c1-18(2)14-15-26(27,28)23(30)13-12-20-19(9-5-3-4-6-10-24(31)32)21(29)17-22(20)34-25-11-7-8-16-33-25/h18-22,25,29H,3-17H2,1-2H3,(H,31,32)/t19?,20-,21+,22-,25?/m1/s1
InChIKeyRXFSTCNZLJSQKA-NJNVXGHCSA-N
XLogP5.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636952
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273339
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273338
propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 59958192
benzyl 7-[(1R,2R,3R,5R)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 71149931

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 162547036) is 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CC(C)CCC(F)(F)C(=O)CC[C@@H]1C(CCCCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is RXFSTCNZLJSQKA-NJNVXGHCSA-N. The full InChI is InChI=1S/C26H44F2O6/c1-18(2)14-15-26(27,28)23(30)13-12-20-19(9-5-3-4-6-10-24(31)32)21(29)17-22(20)34-25-11-7-8-16-33-25/h18-22,25,29H,3-17H2,1-2H3,(H,31,32)/t19?,20-,21+,22-,25?/m1/s1.
What are the key properties of 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 490.63 g/mol, XLogP of 5.74, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 162547036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).