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

C24H40F2O5Si — CID 54098886

IUPAC7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)(O[Si](C)(C)C)C(F)F
InChIInChI=1S/C24H40F2O5Si/c1-5-6-16-24(23(25)26,31-32(2,3)4)17-10-11-18-14-15-20(27)19(18)12-8-7-9-13-21(28)22(29)30/h7-8,10-11,18-19,21,23,28H,5-6,9,12-17H2,1-4H3,(H,29,30)/t18-,19+,21?,24?/m0/s1
InChIKeyMZDGQLIEQSPQDW-YSGFOSPUSA-N
MW474.66 g/mol
LogP5.75
Rot. Bonds15

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

7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54098886) has the molecular formula C24H40F2O5Si and a molecular weight of 474.66 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54098886
Molecular FormulaC24H40F2O5Si
Molecular Weight474.66 g/mol
Exact Mass474.26
IUPAC Name7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)(O[Si](C)(C)C)C(F)F
InChIInChI=1S/C24H40F2O5Si/c1-5-6-16-24(23(25)26,31-32(2,3)4)17-10-11-18-14-15-20(27)19(18)12-8-7-9-13-21(28)22(29)30/h7-8,10-11,18-19,21,23,28H,5-6,9,12-17H2,1-4H3,(H,29,30)/t18-,19+,21?,24?/m0/s1
InChIKeyMZDGQLIEQSPQDW-YSGFOSPUSA-N
XLogP5.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.75
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-[(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,3R)-3-fluoro-2-oct-1-enyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54074593
7-[(1R,2R)-2-[(3R)-4-fluoro-3-hydroxydeca-1,4-dienyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54158140
7-[(1R,2R)-2-[4-(fluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54162479
(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 54213360
7-[(1R,2S,3R)-2-[(4R)-4-fluorooctyl]-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54216608

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54098886) is 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCC(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)O)(O[Si](C)(C)C)C(F)F.
What is the InChIKey of 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is MZDGQLIEQSPQDW-YSGFOSPUSA-N. The full InChI is InChI=1S/C24H40F2O5Si/c1-5-6-16-24(23(25)26,31-32(2,3)4)17-10-11-18-14-15-20(27)19(18)12-8-7-9-13-21(28)22(29)30/h7-8,10-11,18-19,21,23,28H,5-6,9,12-17H2,1-4H3,(H,29,30)/t18-,19+,21?,24?/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
7-[(1R,2R)-2-[4-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 474.66 g/mol, XLogP of 5.75, 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-(difluoromethyl)-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54098886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).