[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate

C16H27FO5 — CID 50937051

IUPAC[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@@H](F)C[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C16H27FO5/c1-9-12(22-14(19)16(5,6)7)10(8-11(17)20-9)21-13(18)15(2,3)4/h9-12H,8H2,1-7H3/t9-,10-,11+,12-/m0/s1
InChIKeyTXAGPBDPCOAPOZ-YFKTTZPYSA-N
MW318.39 g/mol
LogP3.01
Rot. Bonds2

About [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate

[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate (PubChem CID 50937051) has the molecular formula C16H27FO5 and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate
PubChem CID50937051
Molecular FormulaC16H27FO5
Molecular Weight318.39 g/mol
Exact Mass318.18
IUPAC Name[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1O[C@@H](F)C[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C16H27FO5/c1-9-12(22-14(19)16(5,6)7)10(8-11(17)20-9)21-13(18)15(2,3)4/h9-12H,8H2,1-7H3/t9-,10-,11+,12-/m0/s1
InChIKeyTXAGPBDPCOAPOZ-YFKTTZPYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate (CID 50937051) is [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate is C[C@@H]1O[C@@H](F)C[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is TXAGPBDPCOAPOZ-YFKTTZPYSA-N. The full InChI is InChI=1S/C16H27FO5/c1-9-12(22-14(19)16(5,6)7)10(8-11(17)20-9)21-13(18)15(2,3)4/h9-12H,8H2,1-7H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate?
[(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-methyloxan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 50937051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).