(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate

C16H23FO10 — CID 539752

IUPAC(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CF)OC(C)=O
InChIInChI=1S/C16H23FO10/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h13-16H,6-7H2,1-5H3
InChIKeyYNPDUJKCCQURIA-UHFFFAOYSA-N
MW394.35 g/mol
LogP0.25
Rot. Bonds10

About (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate

(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate (PubChem CID 539752) has the molecular formula C16H23FO10 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate
PubChem CID539752
Molecular FormulaC16H23FO10
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CF)OC(C)=O
InChIInChI=1S/C16H23FO10/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h13-16H,6-7H2,1-5H3
InChIKeyYNPDUJKCCQURIA-UHFFFAOYSA-N
XLogP0.25
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
CID 228282
Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,5-Anhydro-D-glucitol 2,3,4,6-Tetraacetate
CID 2728909
1,5-Anhydro-D-galactitol 2,3,4,6-tetraacetate
CID 6710916
1,5-Anhydro-d-glucitol, tetra-O-acetyl-
CID 314439
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
2,3,4,6-tetra-o-Acetyl-alpha-D-galactopyranosyl fluoride
CID 2825888
[(1R,2R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxycyclohexyl] acetate
CID 13846922
2,3,4,6-Tetra-O-acetyl-D-mannopyranosyl Fluoride
CID 538808

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate (CID 539752) is (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(CF)OC(C)=O.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate?
The InChIKey is YNPDUJKCCQURIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO10/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h13-16H,6-7H2,1-5H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate has a molecular weight of 394.35 g/mol, XLogP of 0.25, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-fluorohexyl) acetate is sourced from PubChem (CID 539752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).