[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium

C22H40N2O10+2 — CID 163133487

IUPAC[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium
SMILESC[NH2+]C(C(=O)O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)[C@@H]([NH2+]C)C(C)C)=C(C)C
InChIInChI=1S/C22H38N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h11,15-17,19-20,23-24,27-28H,9-10H2,1-8H3/p+2/t15-,16-,17+,19-,20-/m1/s1
InChIKeyHAOVUVKKWGMXBS-HPUSYDDDSA-P
MW492.57 g/mol
LogP-2.64
Rot. Bonds14

About [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium

[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium (PubChem CID 163133487) has the molecular formula C22H40N2O10+2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium.

Molecular Properties

Compound Name[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium
PubChem CID163133487
Molecular FormulaC22H40N2O10+2
Molecular Weight492.57 g/mol
Exact Mass492.27
IUPAC Name[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium
SMILESC[NH2+]C(C(=O)O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)[C@@H]([NH2+]C)C(C)C)=C(C)C
InChIInChI=1S/C22H38N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h11,15-17,19-20,23-24,27-28H,9-10H2,1-8H3/p+2/t15-,16-,17+,19-,20-/m1/s1
InChIKeyHAOVUVKKWGMXBS-HPUSYDDDSA-P
XLogP-2.64
TPSA178.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1,6-diacetyloxy-3,4-dihydroxy-5-[2-(methanidylazaniumyl)-3-methylbut-2-enoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methanidylazanium
CID 163125086
[1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177710
[(2R,3S,4S,5R)-1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177711
[1-[3,4-diacetyloxy-1,6-bis[(2-hydroxy-3-methylbutanoyl)oxy]-5-[2-(methanidylazaniumyl)-3-methylbutanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]-methanidylazanium
CID 163148282
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-hydroxypropyl acetate;mercury
CID 174858394
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
2-hydroxypropyl acetate;methoxyperoxymethane
CID 87580480
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
2-methylpropyl acetate;hydrate
CID 86585368
ethanol;2-hydroxypropyl acetate
CID 88717262

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium?
The IUPAC name of [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium (CID 163133487) is [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium.
What is the SMILES notation for [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium?
The canonical SMILES for [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium is C[NH2+]C(C(=O)O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)[C@@H]([NH2+]C)C(C)C)=C(C)C.
What is the InChIKey of [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium?
The InChIKey is HAOVUVKKWGMXBS-HPUSYDDDSA-P. The full InChI is InChI=1S/C22H38N2O10/c1-11(2)17(23-7)21(29)33-15(9-31-13(5)25)19(27)20(28)16(10-32-14(6)26)34-22(30)18(24-8)12(3)4/h11,15-17,19-20,23-24,27-28H,9-10H2,1-8H3/p+2/t15-,16-,17+,19-,20-/m1/s1.
What are the key properties of [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium?
[1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium has a molecular weight of 492.57 g/mol, XLogP of -2.64, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4S,5R)-1,6-diacetyloxy-3,4-dihydroxy-5-[(2S)-3-methyl-2-(methylazaniumyl)butanoyl]oxyhexan-2-yl]oxy-3-methyl-1-oxobut-2-en-2-yl]-methylazanium is sourced from PubChem (CID 163133487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).