[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C14H17BrF3NO8 — CID 13192071

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H17BrF3NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)/t8-,9-,10+,11-,12+/m1/s1
InChIKeyBSWHDJQWFUUELQ-ZIQFBCGOSA-N
MW464.19 g/mol
LogP0.58
Rot. Bonds5

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 13192071) has the molecular formula C14H17BrF3NO8 and a molecular weight of 464.19 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID13192071
Molecular FormulaC14H17BrF3NO8
Molecular Weight464.19 g/mol
Exact Mass463.01
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H17BrF3NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)/t8-,9-,10+,11-,12+/m1/s1
InChIKeyBSWHDJQWFUUELQ-ZIQFBCGOSA-N
XLogP0.58
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036
[3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 3968415
[(2R,3S,4R,5R,6R)-3-acetyloxy-6-deuterio-4,6-dihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 175801145
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 13192071) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is BSWHDJQWFUUELQ-ZIQFBCGOSA-N. The full InChI is InChI=1S/C14H17BrF3NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 464.19 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 13192071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).