[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

C22H36N2O10 — CID 163125086

IUPAC[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
SMILES[CH2-][NH2+]C(C(=O)OC(COC(C)=O)C(O)C(O)C(COC(C)=O)OC(=O)C([NH2+][CH2-])=C(C)C)=C(C)C
InChIInChI=1S/C22H36N2O10/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/h15-16,19-20,27-28H,7-10,23-24H2,1-6H3
InChIKeyCZIYBAISERXSDG-UHFFFAOYSA-N
MW488.53 g/mol
LogP-2.04
Rot. Bonds13

About [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

[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 (PubChem CID 163125086) has the molecular formula C22H36N2O10 and a molecular weight of 488.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163125086
Molecular FormulaC22H36N2O10
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Name[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
SMILES[CH2-][NH2+]C(C(=O)OC(COC(C)=O)C(O)C(O)C(COC(C)=O)OC(=O)C([NH2+][CH2-])=C(C)C)=C(C)C
InChIInChI=1S/C22H36N2O10/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/h15-16,19-20,27-28H,7-10,23-24H2,1-6H3
InChIKeyCZIYBAISERXSDG-UHFFFAOYSA-N
XLogP-2.04
TPSA178.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
(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
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
2-hydroxypropyl acetate;mercury
CID 174858394
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S)-2,3-dihydroxy-3-methylbutyl] acetate
CID 14970641
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [CH2-][NH2+]C(C(=O)OC(COC(C)=O)C(O)C(O)C(COC(C)=O)OC(=O)C([NH2+][CH2-])=C(C)C)=C(C)C.
What is the InChIKey of [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?
The InChIKey is CZIYBAISERXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O10/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/h15-16,19-20,27-28H,7-10,23-24H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 488.53 g/mol, XLogP of -2.04, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163125086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).