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

C14H25FO4Si — CID 89361153

IUPACmethyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4/h8-12H,7H2,1-6H3/t8-,9+,10?,11?,12+/m1/s1
InChIKeyOQOZABKABJJNAS-SGCDDIOWSA-N
MW304.43 g/mol
LogP2.68
Rot. Bonds4

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

methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (PubChem CID 89361153) has the molecular formula C14H25FO4Si and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
PubChem CID89361153
Molecular FormulaC14H25FO4Si
Molecular Weight304.43 g/mol
Exact Mass304.15
IUPAC Namemethyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)C1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4/h8-12H,7H2,1-6H3/t8-,9+,10?,11?,12+/m1/s1
InChIKeyOQOZABKABJJNAS-SGCDDIOWSA-N
XLogP2.68
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The IUPAC name of methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (CID 89361153) is methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate.
What is the SMILES notation for methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The canonical SMILES for methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is COC(=O)C(F)C1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The InChIKey is OQOZABKABJJNAS-SGCDDIOWSA-N. The full InChI is InChI=1S/C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4/h8-12H,7H2,1-6H3/t8-,9+,10?,11?,12+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate has a molecular weight of 304.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is sourced from PubChem (CID 89361153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).