7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C24H41FO5Si — CID 54162479

IUPAC7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(CF)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C24H41FO5Si/c1-5-6-16-24(18-25,30-31(2,3)4)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(27)23(28)29/h7-8,10-11,19-20,22,27H,5-6,9,12-18H2,1-4H3,(H,28,29)/t19-,20+,22?,24?/m0/s1
InChIKeyOPKCGOKPSRHMHM-MICDNJKTSA-N
MW456.67 g/mol
LogP5.45
Rot. Bonds15

About 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54162479) has the molecular formula C24H41FO5Si and a molecular weight of 456.67 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54162479
Molecular FormulaC24H41FO5Si
Molecular Weight456.67 g/mol
Exact Mass456.27
IUPAC Name7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(CF)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)O[Si](C)(C)C
InChIInChI=1S/C24H41FO5Si/c1-5-6-16-24(18-25,30-31(2,3)4)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(27)23(28)29/h7-8,10-11,19-20,22,27H,5-6,9,12-18H2,1-4H3,(H,28,29)/t19-,20+,22?,24?/m0/s1
InChIKeyOPKCGOKPSRHMHM-MICDNJKTSA-N
XLogP5.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R)-2-[(E)-4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 21764787
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(E)-4-(trifluoromethyl)-4-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21764789
(Z)-7-[(1R,2R,3R)-2-[(E)-4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 21764791
7-[(1R,2R,3R)-2-[(4R)-4-fluoro-4-methyloct-1-enyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53729541
7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyhept-5-enoic acid
CID 53811445
7-[(1R,2R)-2-[(4S)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2,2-dihydroxyhept-5-enoic acid
CID 53811446
7-[(1R,2R)-2-[(4S)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53821329
7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 53821330
2-hydroxy-7-[(1R,2R)-2-(4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(trifluoromethyl)heptanoic acid
CID 53995295
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxyocta-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54016522
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxynona-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54036373
7-[(1R,2R,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54074593

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54162479) is 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCC(CF)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)O[Si](C)(C)C.
What is the InChIKey of 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is OPKCGOKPSRHMHM-MICDNJKTSA-N. The full InChI is InChI=1S/C24H41FO5Si/c1-5-6-16-24(18-25,30-31(2,3)4)17-10-11-19-14-15-21(26)20(19)12-8-7-9-13-22(27)23(28)29/h7-8,10-11,19-20,22,27H,5-6,9,12-18H2,1-4H3,(H,28,29)/t19-,20+,22?,24?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 456.67 g/mol, XLogP of 5.45, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54162479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).