methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate

C14H18O7 — CID 170989624

IUPACmethyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)CCCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C14H18O7/c1-18-10-8-12(16)21-9(13(10)14(17)20-3)6-4-5-7-11(15)19-2/h8H,4-7H2,1-3H3
InChIKeyYHURHIWGYOPRRR-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.32
Rot. Bonds7

About methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate

methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate (PubChem CID 170989624) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate
PubChem CID170989624
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate
SMILESCOC(=O)CCCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C14H18O7/c1-18-10-8-12(16)21-9(13(10)14(17)20-3)6-4-5-7-11(15)19-2/h8H,4-7H2,1-3H3
InChIKeyYHURHIWGYOPRRR-UHFFFAOYSA-N
XLogP1.32
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate (CID 170989624) is methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate is COC(=O)CCCCc1oc(=O)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate?
The InChIKey is YHURHIWGYOPRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-18-10-8-12(16)21-9(13(10)14(17)20-3)6-4-5-7-11(15)19-2/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate?
methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate is sourced from PubChem (CID 170989624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).