methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate

C13H16O7 — CID 170989623

IUPACmethyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)CCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H16O7/c1-17-9-7-11(15)20-8(12(9)13(16)19-3)5-4-6-10(14)18-2/h7H,4-6H2,1-3H3
InChIKeyXQKUNCKTBIILRI-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.93
Rot. Bonds6

About methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate

methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate (PubChem CID 170989623) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate
PubChem CID170989623
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)CCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H16O7/c1-17-9-7-11(15)20-8(12(9)13(16)19-3)5-4-6-10(14)18-2/h7H,4-6H2,1-3H3
InChIKeyXQKUNCKTBIILRI-UHFFFAOYSA-N
XLogP0.93
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate (CID 170989623) is methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate is COC(=O)CCCc1oc(=O)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate?
The InChIKey is XQKUNCKTBIILRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-17-9-7-11(15)20-8(12(9)13(16)19-3)5-4-6-10(14)18-2/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate?
methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-(4-methoxy-4-oxobutyl)-6-oxopyran-3-carboxylate is sourced from PubChem (CID 170989623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).