2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C26H44O4Si — CID 54545291

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCC1=CCC(O)[C@@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1
InChIInChI=1S/C26H44O4Si/c1-7-13-20-17-18-23(27)22(20)16-9-8-12-19-26(24(28)29,21-14-10-11-15-21)30-31(5,6)25(2,3)4/h8,17,19,21-23,27H,7,9-11,13-16,18H2,1-6H3,(H,28,29)/t12?,22-,23?,26?/m1/s1
InChIKeyZGCIWTUJXOQDEM-PHCJYTDYSA-N
MW448.72 g/mol
LogP6.62
Rot. Bonds10

About 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid

2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 54545291) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID54545291
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCC1=CCC(O)[C@@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1
InChIInChI=1S/C26H44O4Si/c1-7-13-20-17-18-23(27)22(20)16-9-8-12-19-26(24(28)29,21-14-10-11-15-21)30-31(5,6)25(2,3)4/h8,17,19,21-23,27H,7,9-11,13-16,18H2,1-6H3,(H,28,29)/t12?,22-,23?,26?/m1/s1
InChIKeyZGCIWTUJXOQDEM-PHCJYTDYSA-N
XLogP6.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 54545291) is 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCC1=CCC(O)[C@@H]1CCC=C=CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is ZGCIWTUJXOQDEM-PHCJYTDYSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-7-13-20-17-18-23(27)22(20)16-9-8-12-19-26(24(28)29,21-14-10-11-15-21)30-31(5,6)25(2,3)4/h8,17,19,21-23,27H,7,9-11,13-16,18H2,1-6H3,(H,28,29)/t12?,22-,23?,26?/m1/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 448.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-7-[(1R)-5-hydroxy-2-propylcyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 54545291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).