[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate

C16H22FNO10 — CID 12896790

IUPAC[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)CF)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22FNO10/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6H2,1-4H3,(H,18,23)
InChIKeyNAHRHHCRHQYYSV-UHFFFAOYSA-N
MW407.35 g/mol
LogP-0.84
Rot. Bonds7

About [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate

[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 12896790) has the molecular formula C16H22FNO10 and a molecular weight of 407.35 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID12896790
Molecular FormulaC16H22FNO10
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(NC(=O)CF)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H22FNO10/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6H2,1-4H3,(H,18,23)
InChIKeyNAHRHHCRHQYYSV-UHFFFAOYSA-N
XLogP-0.84
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 12896790) is [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(NC(=O)CF)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is NAHRHHCRHQYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO10/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6H2,1-4H3,(H,18,23).
What are the key properties of [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 407.35 g/mol, XLogP of -0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 12896790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).