1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate

C12H18O9 — CID 145468282

IUPAC1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O
InChIInChI=1S/C12H18O9/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13/h5,8,12-15H,3-4,6H2,1-2H3/b7-5-
InChIKeyUZFZQRMXIVUSMC-ALCCZGGFSA-N
MW306.27 g/mol
LogP-0.61
Rot. Bonds9

About 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate

1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate (PubChem CID 145468282) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
PubChem CID145468282
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O
InChIInChI=1S/C12H18O9/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13/h5,8,12-15H,3-4,6H2,1-2H3/b7-5-
InChIKeyUZFZQRMXIVUSMC-ALCCZGGFSA-N
XLogP-0.61
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-3,5-diacetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 14464031
5-Butoxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
CID 69932055
Bis(1,1,1-trihydroxy-4-methyl-3-oxopent-4-en-2-yl) butanedioate
CID 87467926
ethane;1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate
CID 145468281
Bis(2-hydroxy-4-methyl-3-oxopent-4-enyl) butanedioate
CID 174767222
Bis(2-hydroxy-3-oxopent-4-enyl) 2-hydroxybutanedioate
CID 174858580

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate (CID 145468282) is 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate is COC(=O)CCC(=O)OCC(O)C(OC)C(=O)/C(O)=C/O.
What is the InChIKey of 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
The InChIKey is UZFZQRMXIVUSMC-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H18O9/c1-19-9(16)3-4-10(17)21-6-8(15)12(20-2)11(18)7(14)5-13/h5,8,12-15H,3-4,6H2,1-2H3/b7-5-.
What are the key properties of 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate?
1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate has a molecular weight of 306.27 g/mol, XLogP of -0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(Z)-2,5,6-trihydroxy-3-methoxy-4-oxohex-5-enyl] butanedioate is sourced from PubChem (CID 145468282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).