methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate

C12H18O7 — CID 14092376

IUPACmethyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=CC(OC)C(C(C)=O)C(OC)(OC)O1
InChIInChI=1S/C12H18O7/c1-7(13)10-8(15-2)6-9(11(14)16-3)19-12(10,17-4)18-5/h6,8,10H,1-5H3
InChIKeyXFAOOYCUSHKGDB-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.24
Rot. Bonds5

About methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate

methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate (PubChem CID 14092376) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
PubChem CID14092376
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Namemethyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=CC(OC)C(C(C)=O)C(OC)(OC)O1
InChIInChI=1S/C12H18O7/c1-7(13)10-8(15-2)6-9(11(14)16-3)19-12(10,17-4)18-5/h6,8,10H,1-5H3
InChIKeyXFAOOYCUSHKGDB-UHFFFAOYSA-N
XLogP0.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate?
The IUPAC name of methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate (CID 14092376) is methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate is COC(=O)C1=CC(OC)C(C(C)=O)C(OC)(OC)O1.
What is the InChIKey of methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate?
The InChIKey is XFAOOYCUSHKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-7(13)10-8(15-2)6-9(11(14)16-3)19-12(10,17-4)18-5/h6,8,10H,1-5H3.
What are the key properties of methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate?
methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate has a molecular weight of 274.27 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 14092376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).