7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

C27H48O4Si — CID 18636773

IUPAC7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H48O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h17,22-23,25H,6-16,18-20H2,1-5H3,(H,29,30)/t23-,25-/m1/s1
InChIKeyVHJZAOQXFJZWIV-ILBGXUMGSA-N
MW464.76 g/mol
LogP7.68
Rot. Bonds13

About 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636773) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636773
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)C1CCCCC1
InChIInChI=1S/C27H48O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h17,22-23,25H,6-16,18-20H2,1-5H3,(H,29,30)/t23-,25-/m1/s1
InChIKeyVHJZAOQXFJZWIV-ILBGXUMGSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 57.68
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 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 18636773) is 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is CC(C)(C)[Si](C)(C)O[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)C1CCCCC1.
What is the InChIKey of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is VHJZAOQXFJZWIV-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-27(2,3)32(4,5)31-25(22-13-9-8-10-14-22)20-18-21-17-19-24(28)23(21)15-11-6-7-12-16-26(29)30/h17,22-23,25H,6-16,18-20H2,1-5H3,(H,29,30)/t23-,25-/m1/s1.
What are the key properties of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 464.76 g/mol, XLogP of 7.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).