methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate

C28H50F2O8Si2 — CID 160523726

IUPACmethyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4;1-13(2,3)20(5,6)19-9-7-8(16)10-11(9)14(10,15)12(17)18-4/h8-12H,7H2,1-6H3;8-11,16H,7H2,1-6H3/t8-,9+,10-,11?,12+;8-,9+,10+,11-,14+/m10/s1
InChIKeyQUPUXSPFWQSHOK-GALPLJEQSA-N
MW608.87 g/mol
LogP4.94
Rot. Bonds7

About methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate

methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (PubChem CID 160523726) has the molecular formula C28H50F2O8Si2 and a molecular weight of 608.87 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
PubChem CID160523726
Molecular FormulaC28H50F2O8Si2
Molecular Weight608.87 g/mol
Exact Mass608.30
IUPAC Namemethyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate
SMILESCOC(=O)C(F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/2C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4;1-13(2,3)20(5,6)19-9-7-8(16)10-11(9)14(10,15)12(17)18-4/h8-12H,7H2,1-6H3;8-11,16H,7H2,1-6H3/t8-,9+,10-,11?,12+;8-,9+,10+,11-,14+/m10/s1
InChIKeyQUPUXSPFWQSHOK-GALPLJEQSA-N
XLogP4.94
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate (CID 160523726) is methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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(F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
The InChIKey is QUPUXSPFWQSHOK-GALPLJEQSA-N. The full InChI is InChI=1S/2C14H25FO4Si/c1-14(2,3)20(5,6)19-8-7-9-12(18-9)10(8)11(15)13(16)17-4;1-13(2,3)20(5,6)19-9-7-8(16)10-11(9)14(10,15)12(17)18-4/h8-12H,7H2,1-6H3;8-11,16H,7H2,1-6H3/t8-,9+,10-,11?,12+;8-,9+,10+,11-,14+/m10/s1.
What are the key properties of methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 2-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxabicyclo[3.1.0]hexan-2-yl]-2-fluoroacetate?
methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 608.87 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl 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 160523726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).