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

C17H23FO11 — CID 155091138

IUPAC[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23FO11/c1-7(19)24-6-12(18)13-14(25-8(2)20)15(26-9(3)21)16(27-10(4)22)17(29-13)28-11(5)23/h12-17H,6H2,1-5H3/t12?,13-,14-,15+,16+,17?/m1/s1
InChIKeyFDIPLKVXZFJRHM-ZEKCHNGSSA-N
MW422.36 g/mol
LogP-0.03
Rot. Bonds7

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

[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate (PubChem CID 155091138) has the molecular formula C17H23FO11 and a molecular weight of 422.36 g/mol. Its IUPAC name is [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
PubChem CID155091138
Molecular FormulaC17H23FO11
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23FO11/c1-7(19)24-6-12(18)13-14(25-8(2)20)15(26-9(3)21)16(27-10(4)22)17(29-13)28-11(5)23/h12-17H,6H2,1-5H3/t12?,13-,14-,15+,16+,17?/m1/s1
InChIKeyFDIPLKVXZFJRHM-ZEKCHNGSSA-N
XLogP-0.03
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]ethyl] acetate
CID 155091236
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2,2-dimethylpropanoyloxymethoxy-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(1S)-2-acetyloxy-1-fluoroethyl]oxan-2-yl]oxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 164809893
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The IUPAC name of [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate (CID 155091138) is [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The canonical SMILES for [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate is CC(=O)OCC(F)[C@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The InChIKey is FDIPLKVXZFJRHM-ZEKCHNGSSA-N. The full InChI is InChI=1S/C17H23FO11/c1-7(19)24-6-12(18)13-14(25-8(2)20)15(26-9(3)21)16(27-10(4)22)17(29-13)28-11(5)23/h12-17H,6H2,1-5H3/t12?,13-,14-,15+,16+,17?/m1/s1.
What are the key properties of [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate has a molecular weight of 422.36 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 155091138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).