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

C16H22FNO10 — CID 3052159

IUPAC[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CF)[C@@H](OC(C)=O)[C@H]1OC(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)/t11-,13-,14+,15-,16-/m1/s1
InChIKeyNAHRHHCRHQYYSV-YMILTQATSA-N
MW407.35 g/mol
LogP-0.84
Rot. Bonds7

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

[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 3052159) has the molecular formula C16H22FNO10 and a molecular weight of 407.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID3052159
Molecular FormulaC16H22FNO10
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CF)[C@@H](OC(C)=O)[C@H]1OC(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)/t11-,13-,14+,15-,16-/m1/s1
InChIKeyNAHRHHCRHQYYSV-YMILTQATSA-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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Related Compounds

CID 439271
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CID 439544
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CID 656944
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CID 439326
CID 439326
CID 10177989
CID 10177989
CID 129618
CID 129618
CID 198514
CID 198514
CID 198515
CID 198515
CID 99461
CID 99461
CID 22833609
CID 22833609
CID 440994
CID 440994

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 3052159) is [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CF)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is NAHRHHCRHQYYSV-YMILTQATSA-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)/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-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 [(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3052159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).