[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate

C16H23FO9 — CID 166789575

IUPAC[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate
SMILESCC(=O)OC[C@H](F)C1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H23FO9/c1-7-13(24-9(3)19)15(25-10(4)20)16(26-11(5)21)14(23-7)12(17)6-22-8(2)18/h7,12-16H,6H2,1-5H3/t7?,12-,13?,14?,15?,16?/m0/s1
InChIKeyGYGCYFLQLIAZJX-VSZPQXGFSA-N
MW378.35 g/mol
LogP0.47
Rot. Bonds6

About [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate

[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate (PubChem CID 166789575) has the molecular formula C16H23FO9 and a molecular weight of 378.35 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate
PubChem CID166789575
Molecular FormulaC16H23FO9
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate
SMILESCC(=O)OC[C@H](F)C1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H23FO9/c1-7-13(24-9(3)19)15(25-10(4)20)16(26-11(5)21)14(23-7)12(17)6-22-8(2)18/h7,12-16H,6H2,1-5H3/t7?,12-,13?,14?,15?,16?/m0/s1
InChIKeyGYGCYFLQLIAZJX-VSZPQXGFSA-N
XLogP0.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate?
The IUPAC name of [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate (CID 166789575) is [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate.
What is the SMILES notation for [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate?
The canonical SMILES for [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate is CC(=O)OC[C@H](F)C1OC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate?
The InChIKey is GYGCYFLQLIAZJX-VSZPQXGFSA-N. The full InChI is InChI=1S/C16H23FO9/c1-7-13(24-9(3)19)15(25-10(4)20)16(26-11(5)21)14(23-7)12(17)6-22-8(2)18/h7,12-16H,6H2,1-5H3/t7?,12-,13?,14?,15?,16?/m0/s1.
What are the key properties of [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate?
[(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate has a molecular weight of 378.35 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-2-(3,4,5-triacetyloxy-6-methyloxan-2-yl)ethyl] acetate is sourced from PubChem (CID 166789575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).