[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate

C15H16O6 — CID 6438688

IUPAC[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
SMILESCOC(=O)/C=C/C(=O)C[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-20-14(18)8-7-12(16)9-13(17)10-21-15(19)11-5-3-2-4-6-11/h2-8,13,17H,9-10H2,1H3/b8-7+/t13-/m0/s1
InChIKeyDLQZZFILZYWBJV-GWJCSSMESA-N
MW292.29 g/mol
LogP0.89
Rot. Bonds7

About [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate

[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate (PubChem CID 6438688) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate.

Molecular Properties

Compound Name[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
PubChem CID6438688
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate
SMILESCOC(=O)/C=C/C(=O)C[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C15H16O6/c1-20-14(18)8-7-12(16)9-13(17)10-21-15(19)11-5-3-2-4-6-11/h2-8,13,17H,9-10H2,1H3/b8-7+/t13-/m0/s1
InChIKeyDLQZZFILZYWBJV-GWJCSSMESA-N
XLogP0.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate?
The IUPAC name of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate (CID 6438688) is [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate.
What is the SMILES notation for [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate?
The canonical SMILES for [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate is COC(=O)/C=C/C(=O)C[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate?
The InChIKey is DLQZZFILZYWBJV-GWJCSSMESA-N. The full InChI is InChI=1S/C15H16O6/c1-20-14(18)8-7-12(16)9-13(17)10-21-15(19)11-5-3-2-4-6-11/h2-8,13,17H,9-10H2,1H3/b8-7+/t13-/m0/s1.
What are the key properties of [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate?
[(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate has a molecular weight of 292.29 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-hydroxy-7-methoxy-4,7-dioxohept-5-enyl] benzoate is sourced from PubChem (CID 6438688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).