(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C26H44F2O4Si — CID 67703190

IUPAC(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](CCC[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44F2O4Si/c1-7-19-26(27,28)23(32-33(5,6)25(2,3)4)15-12-13-20-17-18-22(29)21(20)14-10-8-9-11-16-24(30)31/h8,10,17-18,20-21,23H,7,9,11-16,19H2,1-6H3,(H,30,31)/b10-8-/t20-,21-,23-/m1/s1
InChIKeyDOBYLBRUGWFCAI-RBMBCGQASA-N
MW486.72 g/mol
LogP7.55
Rot. Bonds15

About (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 67703190) has the molecular formula C26H44F2O4Si and a molecular weight of 486.72 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID67703190
Molecular FormulaC26H44F2O4Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCC(F)(F)[C@@H](CCC[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44F2O4Si/c1-7-19-26(27,28)23(32-33(5,6)25(2,3)4)15-12-13-20-17-18-22(29)21(20)14-10-8-9-11-16-24(30)31/h8,10,17-18,20-21,23H,7,9,11-16,19H2,1-6H3,(H,30,31)/b10-8-/t20-,21-,23-/m1/s1
InChIKeyDOBYLBRUGWFCAI-RBMBCGQASA-N
XLogP7.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 67703190) is (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCC(F)(F)[C@@H](CCC[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is DOBYLBRUGWFCAI-RBMBCGQASA-N. The full InChI is InChI=1S/C26H44F2O4Si/c1-7-19-26(27,28)23(32-33(5,6)25(2,3)4)15-12-13-20-17-18-22(29)21(20)14-10-8-9-11-16-24(30)31/h8,10,17-18,20-21,23H,7,9,11-16,19H2,1-6H3,(H,30,31)/b10-8-/t20-,21-,23-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 486.72 g/mol, XLogP of 7.55, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67703190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).