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

C15H20O7 — CID 170989625

IUPACmethyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(OC)cc(=O)oc1CCCCCOC(C)=O
InChIInChI=1S/C15H20O7/c1-10(16)21-8-6-4-5-7-11-14(15(18)20-3)12(19-2)9-13(17)22-11/h9H,4-8H2,1-3H3
InChIKeyWLSDUFKUZRCCBT-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.71
Rot. Bonds8

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

methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate (PubChem CID 170989625) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate
PubChem CID170989625
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(OC)cc(=O)oc1CCCCCOC(C)=O
InChIInChI=1S/C15H20O7/c1-10(16)21-8-6-4-5-7-11-14(15(18)20-3)12(19-2)9-13(17)22-11/h9H,4-8H2,1-3H3
InChIKeyWLSDUFKUZRCCBT-UHFFFAOYSA-N
XLogP1.71
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate (CID 170989625) is methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate is COC(=O)c1c(OC)cc(=O)oc1CCCCCOC(C)=O.
What is the InChIKey of methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate?
The InChIKey is WLSDUFKUZRCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7/c1-10(16)21-8-6-4-5-7-11-14(15(18)20-3)12(19-2)9-13(17)22-11/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate?
methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetyloxypentyl)-4-methoxy-6-oxopyran-3-carboxylate is sourced from PubChem (CID 170989625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).