[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate

C16H23FO9 — CID 155647583

IUPAC[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate
SMILESCCC(OC(C)=O)C(F)C(OC(C)=O)C(COC=O)C(=O)COC(C)=O
InChIInChI=1S/C16H23FO9/c1-5-14(25-10(3)20)15(17)16(26-11(4)21)12(6-23-8-18)13(22)7-24-9(2)19/h8,12,14-16H,5-7H2,1-4H3
InChIKeyYYBJGKGIALCPGW-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.52
Rot. Bonds12

About [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate

[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate (PubChem CID 155647583) has the molecular formula C16H23FO9 and a molecular weight of 378.35 g/mol. Its IUPAC name is [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate.

Molecular Properties

Compound Name[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate
PubChem CID155647583
Molecular FormulaC16H23FO9
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate
SMILESCCC(OC(C)=O)C(F)C(OC(C)=O)C(COC=O)C(=O)COC(C)=O
InChIInChI=1S/C16H23FO9/c1-5-14(25-10(3)20)15(17)16(26-11(4)21)12(6-23-8-18)13(22)7-24-9(2)19/h8,12,14-16H,5-7H2,1-4H3
InChIKeyYYBJGKGIALCPGW-UHFFFAOYSA-N
XLogP0.52
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate?
The IUPAC name of [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate (CID 155647583) is [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate.
What is the SMILES notation for [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate?
The canonical SMILES for [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate is CCC(OC(C)=O)C(F)C(OC(C)=O)C(COC=O)C(=O)COC(C)=O.
What is the InChIKey of [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate?
The InChIKey is YYBJGKGIALCPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO9/c1-5-14(25-10(3)20)15(17)16(26-11(4)21)12(6-23-8-18)13(22)7-24-9(2)19/h8,12,14-16H,5-7H2,1-4H3.
What are the key properties of [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate?
[4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate has a molecular weight of 378.35 g/mol, XLogP of 0.52, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate is sourced from PubChem (CID 155647583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).