methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate

C13H19FO5 — CID 58193989

IUPACmethyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C13H19FO5/c1-12(2,3)10(16)19-7-5-6(15)8-9(7)13(8,14)11(17)18-4/h6-9,15H,5H2,1-4H3/t6-,7+,8+,9-,13+/m0/s1
InChIKeyUNYSODMTNCSRPI-ATVNZZIWSA-N
MW274.29 g/mol
LogP0.84
Rot. Bonds2

About methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 58193989) has the molecular formula C13H19FO5 and a molecular weight of 274.29 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
PubChem CID58193989
Molecular FormulaC13H19FO5
Molecular Weight274.29 g/mol
Exact Mass274.12
IUPAC Namemethyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C13H19FO5/c1-12(2,3)10(16)19-7-5-6(15)8-9(7)13(8,14)11(17)18-4/h6-9,15H,5H2,1-4H3/t6-,7+,8+,9-,13+/m0/s1
InChIKeyUNYSODMTNCSRPI-ATVNZZIWSA-N
XLogP0.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate (CID 58193989) is methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@]1(F)[C@@H]2[C@H]1[C@@H](O)C[C@H]2OC(=O)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UNYSODMTNCSRPI-ATVNZZIWSA-N. The full InChI is InChI=1S/C13H19FO5/c1-12(2,3)10(16)19-7-5-6(15)8-9(7)13(8,14)11(17)18-4/h6-9,15H,5H2,1-4H3/t6-,7+,8+,9-,13+/m0/s1.
What are the key properties of methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 274.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,6R)-2-(2,2-dimethylpropanoyloxy)-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 58193989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).