2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid

C14H25FO4Si — CID 87252342

IUPAC2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25FO4Si/c1-13(2,3)20(5,6)19-8-7-9-11(18-9)10(8)14(4,15)12(16)17/h8-11H,7H2,1-6H3,(H,16,17)/t8-,9+,10+,11+,14?/m1/s1
InChIKeyXFJJVTGMLMPQSE-ATVZIQIISA-N
MW304.43 g/mol
LogP2.98
Rot. Bonds4

About 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid

2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid (PubChem CID 87252342) has the molecular formula C14H25FO4Si and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid
PubChem CID87252342
Molecular FormulaC14H25FO4Si
Molecular Weight304.43 g/mol
Exact Mass304.15
IUPAC Name2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid
SMILESCC(F)(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25FO4Si/c1-13(2,3)20(5,6)19-8-7-9-11(18-9)10(8)14(4,15)12(16)17/h8-11H,7H2,1-6H3,(H,16,17)/t8-,9+,10+,11+,14?/m1/s1
InChIKeyXFJJVTGMLMPQSE-ATVZIQIISA-N
XLogP2.98
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid (CID 87252342) is 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid is CC(F)(C(=O)O)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid?
The InChIKey is XFJJVTGMLMPQSE-ATVZIQIISA-N. The full InChI is InChI=1S/C14H25FO4Si/c1-13(2,3)20(5,6)19-8-7-9-11(18-9)10(8)14(4,15)12(16)17/h8-11H,7H2,1-6H3,(H,16,17)/t8-,9+,10+,11+,14?/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid?
2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid has a molecular weight of 304.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 87252342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).