methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

C8H11FO4 — CID 11506604

IUPACmethyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)[C@@H](F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O
InChIInChI=1S/C8H11FO4/c1-12-8(11)6(9)5-3(10)2-4-7(5)13-4/h3-7,10H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1
InChIKeyVUEQQNORYPTYGO-UOYQFSTFSA-N
MW190.17 g/mol
LogP-0.35
Rot. Bonds2

About methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate

methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (PubChem CID 11506604) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
PubChem CID11506604
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Namemethyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
SMILESCOC(=O)[C@@H](F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O
InChIInChI=1S/C8H11FO4/c1-12-8(11)6(9)5-3(10)2-4-7(5)13-4/h3-7,10H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1
InChIKeyVUEQQNORYPTYGO-UOYQFSTFSA-N
XLogP-0.35
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The IUPAC name of methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate (CID 11506604) is methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate.
What is the SMILES notation for methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The canonical SMILES for methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is COC(=O)[C@@H](F)[C@@H]1[C@H]2O[C@H]2C[C@H]1O.
What is the InChIKey of methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
The InChIKey is VUEQQNORYPTYGO-UOYQFSTFSA-N. The full InChI is InChI=1S/C8H11FO4/c1-12-8(11)6(9)5-3(10)2-4-7(5)13-4/h3-7,10H,2H2,1H3/t3-,4+,5-,6+,7+/m1/s1.
What are the key properties of methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate?
methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate has a molecular weight of 190.17 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-fluoro-2-[(1R,2S,3R,5S)-3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]acetate is sourced from PubChem (CID 11506604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).