2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid

C17H25FO4Si — CID 70287726

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(O)(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C17H25FO4Si/c1-16(2,3)23(4,5)22-14-9-17(21,10-15(19)20)13-8-11(18)6-7-12(13)14/h6-8,14,21H,9-10H2,1-5H3,(H,19,20)
InChIKeyWGBQOSBSRGAIGU-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.95
Rot. Bonds4

About 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid

2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 70287726) has the molecular formula C17H25FO4Si and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid
PubChem CID70287726
Molecular FormulaC17H25FO4Si
Molecular Weight340.47 g/mol
Exact Mass340.15
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(O)(CC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C17H25FO4Si/c1-16(2,3)23(4,5)22-14-9-17(21,10-15(19)20)13-8-11(18)6-7-12(13)14/h6-8,14,21H,9-10H2,1-5H3,(H,19,20)
InChIKeyWGBQOSBSRGAIGU-UHFFFAOYSA-N
XLogP3.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid (CID 70287726) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid is CC(C)(C)[Si](C)(C)OC1CC(O)(CC(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid?
The InChIKey is WGBQOSBSRGAIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4Si/c1-16(2,3)23(4,5)22-14-9-17(21,10-15(19)20)13-8-11(18)6-7-12(13)14/h6-8,14,21H,9-10H2,1-5H3,(H,19,20).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 340.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 70287726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).