7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid

C27H52O4Si — CID 18636904

IUPAC7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@@H](CCC1=CC[C@H](O)[C@]1(C)CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-12-15-23(31-32(6,7)26(2,3)4)19-17-22-18-20-24(28)27(22,5)21-14-11-10-13-16-25(29)30/h18,23-24,28H,8-17,19-21H2,1-7H3,(H,29,30)/t23-,24-,27+/m0/s1
InChIKeyZOZQVMMFGRYDLI-NLJOTIRTSA-N
MW468.80 g/mol
LogP7.86
Rot. Bonds16

About 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid

7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636904) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636904
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@@H](CCC1=CC[C@H](O)[C@]1(C)CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-12-15-23(31-32(6,7)26(2,3)4)19-17-22-18-20-24(28)27(22,5)21-14-11-10-13-16-25(29)30/h18,23-24,28H,8-17,19-21H2,1-7H3,(H,29,30)/t23-,24-,27+/m0/s1
InChIKeyZOZQVMMFGRYDLI-NLJOTIRTSA-N
XLogP7.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.86
H-Bond Donors ≤ 52
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'}

Analyze 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid (CID 18636904) is 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid is CCCCC[C@@H](CCC1=CC[C@H](O)[C@]1(C)CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is ZOZQVMMFGRYDLI-NLJOTIRTSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-9-12-15-23(31-32(6,7)26(2,3)4)19-17-22-18-20-24(28)27(22,5)21-14-11-10-13-16-25(29)30/h18,23-24,28H,8-17,19-21H2,1-7H3,(H,29,30)/t23-,24-,27+/m0/s1.
What are the key properties of 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 468.80 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).