[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate

C14H20BrNO8 — CID 54215769

IUPAC[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20BrNO8/c1-6(17)16-11-12(22-8(3)19)10(5-21-7(2)18)24-14(15)13(11)23-9(4)20/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyPZBOAWLLMRFTGA-BJJPWKGXSA-N
MW410.22 g/mol
LogP0.04
Rot. Bonds5

About [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate (PubChem CID 54215769) has the molecular formula C14H20BrNO8 and a molecular weight of 410.22 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
PubChem CID54215769
Molecular FormulaC14H20BrNO8
Molecular Weight410.22 g/mol
Exact Mass409.04
IUPAC Name[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20BrNO8/c1-6(17)16-11-12(22-8(3)19)10(5-21-7(2)18)24-14(15)13(11)23-9(4)20/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11+,12-,13+,14+/m1/s1
InChIKeyPZBOAWLLMRFTGA-BJJPWKGXSA-N
XLogP0.04
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 50.04
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

(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(2R,3S,4R,5R,6S)-3,5-diacetyloxy-6-bromo-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 88773994
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
(4-acetamido-3,5-diacetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 568252
[(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,5R,6R)-4,5-diacetamido-3-acetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 22215456
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate (CID 54215769) is [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate?
The InChIKey is PZBOAWLLMRFTGA-BJJPWKGXSA-N. The full InChI is InChI=1S/C14H20BrNO8/c1-6(17)16-11-12(22-8(3)19)10(5-21-7(2)18)24-14(15)13(11)23-9(4)20/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate has a molecular weight of 410.22 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate is sourced from PubChem (CID 54215769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).