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

C13H19FO7 — CID 170274650

IUPAC[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@H]1C
InChIInChI=1S/C13H19FO7/c1-6-10(5-18-7(2)15)21-13(20-9(4)17)12(11(6)14)19-8(3)16/h6,10-13H,5H2,1-4H3/t6-,10+,11-,12+,13?/m0/s1
InChIKeyPUSBJKWPNLTQSE-GGTJPUKVSA-N
MW306.29 g/mol
LogP0.74
Rot. Bonds4

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

[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate (PubChem CID 170274650) has the molecular formula C13H19FO7 and a molecular weight of 306.29 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate
PubChem CID170274650
Molecular FormulaC13H19FO7
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@H]1C
InChIInChI=1S/C13H19FO7/c1-6-10(5-18-7(2)15)21-13(20-9(4)17)12(11(6)14)19-8(3)16/h6,10-13H,5H2,1-4H3/t6-,10+,11-,12+,13?/m0/s1
InChIKeyPUSBJKWPNLTQSE-GGTJPUKVSA-N
XLogP0.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate (CID 170274650) is [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate?
The InChIKey is PUSBJKWPNLTQSE-GGTJPUKVSA-N. The full InChI is InChI=1S/C13H19FO7/c1-6-10(5-18-7(2)15)21-13(20-9(4)17)12(11(6)14)19-8(3)16/h6,10-13H,5H2,1-4H3/t6-,10+,11-,12+,13?/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate?
[(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate has a molecular weight of 306.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5,6-diacetyloxy-4-fluoro-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 170274650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).