7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid

C25H34O5Si — CID 18798712

IUPAC7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(O)(CC(=O)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H34O5Si/c1-24(2,3)31(4,5)30-22-13-11-19(12-14-22)15-16-25(29,18-21(26)17-23(27)28)20-9-7-6-8-10-20/h6-14,29H,15-18H2,1-5H3,(H,27,28)
InChIKeyLMXZAEMBZZBNMT-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.32
Rot. Bonds10

About 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid

7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid (PubChem CID 18798712) has the molecular formula C25H34O5Si and a molecular weight of 442.63 g/mol. Its IUPAC name is 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid.

Molecular Properties

Compound Name7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid
PubChem CID18798712
Molecular FormulaC25H34O5Si
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CCC(O)(CC(=O)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H34O5Si/c1-24(2,3)31(4,5)30-22-13-11-19(12-14-22)15-16-25(29,18-21(26)17-23(27)28)20-9-7-6-8-10-20/h6-14,29H,15-18H2,1-5H3,(H,27,28)
InChIKeyLMXZAEMBZZBNMT-UHFFFAOYSA-N
XLogP5.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid?
The IUPAC name of 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid (CID 18798712) is 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid.
What is the SMILES notation for 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid?
The canonical SMILES for 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid is CC(C)(C)[Si](C)(C)Oc1ccc(CCC(O)(CC(=O)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid?
The InChIKey is LMXZAEMBZZBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5Si/c1-24(2,3)31(4,5)30-22-13-11-19(12-14-22)15-16-25(29,18-21(26)17-23(27)28)20-9-7-6-8-10-20/h6-14,29H,15-18H2,1-5H3,(H,27,28).
What are the key properties of 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid?
7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid has a molecular weight of 442.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxy-3-oxo-5-phenylheptanoic acid is sourced from PubChem (CID 18798712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).