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

C14H25FO4Si — CID 11536801

IUPACmethyl (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)[C@@H](F)[C@@H]1[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-LVEVGFFFSA-N
MW304.43 g/mol
LogP2.68
Rot. Bonds4

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

methyl (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (PubChem CID 11536801) has the molecular formula C14H25FO4Si and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,2R,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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
PubChem CID11536801
Molecular FormulaC14H25FO4Si
Molecular Weight304.43 g/mol
Exact Mass304.15
IUPAC Namemethyl (2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)[C@@H](F)[C@@H]1[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-LVEVGFFFSA-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'}

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

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Launch Full Analysis

Related Compounds

Methyl((1r,2r,3r,5s)-3-{[tert-butyl(dimethyl)silyl]oxy}-6-oxabicyclo[3.1.0]hex-2-yl)fluoroacetate
CID 59434305
2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoropropanoic acid
CID 87252342
methyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 88891190
methyl (2S)-2-[(1R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
CID 89361153
Methyl 2-fluoro-2-(6-oxabicyclo[3.1.0]hexan-2-yl)acetate
CID 143048725
5-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 150422568
ethyl 2-fluoro-2-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11217694
methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11594427
2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
CID 87472025
(2S)-2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]propanoic acid
CID 91012153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,2R,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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (CID 11536801) is methyl (2S)-2-[(1R,2R,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,2R,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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is COC(=O)[C@@H](F)[C@@H]1[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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The InChIKey is OQOZABKABJJNAS-LVEVGFFFSA-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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
methyl (2S)-2-[(1R,2R,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,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate is sourced from PubChem (CID 11536801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).