[(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

C22H28N2O10 — CID 163177711

IUPAC[(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
SMILESCC(=O)OC[C@@H](OC(=O)C(C#N)=C(C)C)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)C(C#N)=C(C)C
InChIInChI=1S/C22H28N2O10/c1-11(2)15(7-23)21(29)33-17(9-31-13(5)25)19(27)20(28)18(10-32-14(6)26)34-22(30)16(8-24)12(3)4/h17-20,27-28H,9-10H2,1-6H3/t17-,18-,19-,20-/m1/s1
InChIKeyXYDOZYBSXYPCCS-UAFMIMERSA-N
MW480.47 g/mol
LogP0.38
Rot. Bonds11

About [(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

[(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 (PubChem CID 163177711) has the molecular formula C22H28N2O10 and a molecular weight of 480.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163177711
Molecular FormulaC22H28N2O10
Molecular Weight480.47 g/mol
Exact Mass480.17
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](OC(=O)C(C#N)=C(C)C)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)C(C#N)=C(C)C
InChIInChI=1S/C22H28N2O10/c1-11(2)15(7-23)21(29)33-17(9-31-13(5)25)19(27)20(28)18(10-32-14(6)26)34-22(30)16(8-24)12(3)4/h17-20,27-28H,9-10H2,1-6H3/t17-,18-,19-,20-/m1/s1
InChIKeyXYDOZYBSXYPCCS-UAFMIMERSA-N
XLogP0.38
TPSA193.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 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

[1,6-diacetyloxy-5-(2-cyano-3-methylbut-2-enoyl)oxy-3,4-dihydroxyhexan-2-yl] 2-cyano-3-methylbut-2-enoate
CID 163177710
[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-[(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
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
2-methoxyethyl 2-cyano-3-methylbut-2-enoate
CID 54054745
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate
CID 175378092
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-cyanopropyl acetate
CID 86172500
[(3R,4S,5S)-3,4,6-triacetyloxy-2-(acetyloxymethyl)-5-cyanatohexyl] acetate
CID 146410232
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2R)-3-acetyloxy-2-hydroxyhex-5-ynyl] acetate
CID 89181582

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H](OC(=O)C(C#N)=C(C)C)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)OC(=O)C(C#N)=C(C)C.
What is the InChIKey of [(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?
The InChIKey is XYDOZYBSXYPCCS-UAFMIMERSA-N. The full InChI is InChI=1S/C22H28N2O10/c1-11(2)15(7-23)21(29)33-17(9-31-13(5)25)19(27)20(28)18(10-32-14(6)26)34-22(30)16(8-24)12(3)4/h17-20,27-28H,9-10H2,1-6H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.47 g/mol, XLogP of 0.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163177711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).