[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate

C18H28N2O8 — CID 162949824

IUPAC[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate
SMILESC=NC(C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(N=C)=C(C)C)=C(C)C
InChIInChI=1S/C18H28N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,5-8H2,1-4H3
InChIKeyYNPCISSLHKFMKR-UHFFFAOYSA-N
MW400.43 g/mol
LogP-0.49
Rot. Bonds11

About [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate

[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate (PubChem CID 162949824) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate.

Molecular Properties

Compound Name[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate
PubChem CID162949824
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate
SMILESC=NC(C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(N=C)=C(C)C)=C(C)C
InChIInChI=1S/C18H28N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,5-8H2,1-4H3
InChIKeyYNPCISSLHKFMKR-UHFFFAOYSA-N
XLogP-0.49
TPSA158.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-(methylideneamino)but-2-enoate
CID 45082132
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
CID 87643984
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 23513163
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 163029223

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate?
The IUPAC name of [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate (CID 162949824) is [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate.
What is the SMILES notation for [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate?
The canonical SMILES for [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate is C=NC(C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(N=C)=C(C)C)=C(C)C.
What is the InChIKey of [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate?
The InChIKey is YNPCISSLHKFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,5-8H2,1-4H3.
What are the key properties of [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate?
[2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate has a molecular weight of 400.43 g/mol, XLogP of -0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetrahydroxy-6-[3-methyl-2-(methylideneamino)but-2-enoyl]oxyhexyl] 3-methyl-2-(methylideneamino)but-2-enoate is sourced from PubChem (CID 162949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).