4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide

C26H46BrNO10 — CID 156904533

IUPAC4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
SMILESCCCC(=O)OC[C@H]1OC(OCCCC[NH3+])[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[Br-]
InChIInChI=1S/C26H45NO10.BrH/c1-5-11-19(28)33-17-18-23(35-20(29)12-6-2)24(36-21(30)13-7-3)25(37-22(31)14-8-4)26(34-18)32-16-10-9-15-27;/h18,23-26H,5-17,27H2,1-4H3;1H/t18-,23-,24+,25-,26?;/m1./s1
InChIKeyRKDHULYUJKDYGF-SDOWOATLSA-N
MW612.56 g/mol
LogP-0.77
Rot. Bonds18

About 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide

4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide (PubChem CID 156904533) has the molecular formula C26H46BrNO10 and a molecular weight of 612.56 g/mol. Its IUPAC name is 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide.

Molecular Properties

Compound Name4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
PubChem CID156904533
Molecular FormulaC26H46BrNO10
Molecular Weight612.56 g/mol
Exact Mass611.23
IUPAC Name4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide
SMILESCCCC(=O)OC[C@H]1OC(OCCCC[NH3+])[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[Br-]
InChIInChI=1S/C26H45NO10.BrH/c1-5-11-19(28)33-17-18-23(35-20(29)12-6-2)24(36-21(30)13-7-3)25(37-22(31)14-8-4)26(34-18)32-16-10-9-15-27;/h18,23-26H,5-17,27H2,1-4H3;1H/t18-,23-,24+,25-,26?;/m1./s1
InChIKeyRKDHULYUJKDYGF-SDOWOATLSA-N
XLogP-0.77
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
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
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide?
The IUPAC name of 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide (CID 156904533) is 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide.
What is the SMILES notation for 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide?
The canonical SMILES for 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide is CCCC(=O)OC[C@H]1OC(OCCCC[NH3+])[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.[Br-].
What is the InChIKey of 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide?
The InChIKey is RKDHULYUJKDYGF-SDOWOATLSA-N. The full InChI is InChI=1S/C26H45NO10.BrH/c1-5-11-19(28)33-17-18-23(35-20(29)12-6-2)24(36-21(30)13-7-3)25(37-22(31)14-8-4)26(34-18)32-16-10-9-15-27;/h18,23-26H,5-17,27H2,1-4H3;1H/t18-,23-,24+,25-,26?;/m1./s1.
What are the key properties of 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide?
4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide has a molecular weight of 612.56 g/mol, XLogP of -0.77, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybutylazanium bromide is sourced from PubChem (CID 156904533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).