4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide

C15H26BrNO8 — CID 156904604

IUPAC4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCC[NH3+])[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C15H25NO8.BrH/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18;/h12-15H,4-8,16H2,1-3H3;1H/t12-,13-,14+,15?;/m0./s1
InChIKeyFTHDDZOFUOZJHK-IEMJURHMSA-N
MW428.28 g/mol
LogP-3.82
Rot. Bonds8

About 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide

4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide (PubChem CID 156904604) has the molecular formula C15H26BrNO8 and a molecular weight of 428.28 g/mol. Its IUPAC name is 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide.

Molecular Properties

Compound Name4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
PubChem CID156904604
Molecular FormulaC15H26BrNO8
Molecular Weight428.28 g/mol
Exact Mass427.08
IUPAC Name4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCC[NH3+])[C@@H]1OC(C)=O.[Br-]
InChIInChI=1S/C15H25NO8.BrH/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18;/h12-15H,4-8,16H2,1-3H3;1H/t12-,13-,14+,15?;/m0./s1
InChIKeyFTHDDZOFUOZJHK-IEMJURHMSA-N
XLogP-3.82
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
4-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
CID 156904574
4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
CID 156904570
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide?
The IUPAC name of 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide (CID 156904604) is 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide.
What is the SMILES notation for 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide?
The canonical SMILES for 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide is CC(=O)O[C@H]1[C@@H](OC(C)=O)COC(OCCCC[NH3+])[C@@H]1OC(C)=O.[Br-].
What is the InChIKey of 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide?
The InChIKey is FTHDDZOFUOZJHK-IEMJURHMSA-N. The full InChI is InChI=1S/C15H25NO8.BrH/c1-9(17)22-12-8-21-15(20-7-5-4-6-16)14(24-11(3)19)13(12)23-10(2)18;/h12-15H,4-8,16H2,1-3H3;1H/t12-,13-,14+,15?;/m0./s1.
What are the key properties of 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide?
4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide has a molecular weight of 428.28 g/mol, XLogP of -3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide is sourced from PubChem (CID 156904604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).