methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate

C12H16O8 — CID 550082

IUPACmethyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate
SMILESCOC(=O)C=C1OC(OC)C(=CC(=O)OC)OC1OC
InChIInChI=1S/C12H16O8/c1-15-9(13)5-7-11(17-3)20-8(6-10(14)16-2)12(18-4)19-7/h5-6,11-12H,1-4H3
InChIKeyFJQSXOOHMPUDSL-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.09
Rot. Bonds4

About methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate

methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate (PubChem CID 550082) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate
PubChem CID550082
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namemethyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate
SMILESCOC(=O)C=C1OC(OC)C(=CC(=O)OC)OC1OC
InChIInChI=1S/C12H16O8/c1-15-9(13)5-7-11(17-3)20-8(6-10(14)16-2)12(18-4)19-7/h5-6,11-12H,1-4H3
InChIKeyFJQSXOOHMPUDSL-UHFFFAOYSA-N
XLogP0.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate 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-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate?
The IUPAC name of methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate (CID 550082) is methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate?
The canonical SMILES for methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate is COC(=O)C=C1OC(OC)C(=CC(=O)OC)OC1OC.
What is the InChIKey of methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate?
The InChIKey is FJQSXOOHMPUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8/c1-15-9(13)5-7-11(17-3)20-8(6-10(14)16-2)12(18-4)19-7/h5-6,11-12H,1-4H3.
What are the key properties of methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate?
methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate has a molecular weight of 288.25 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,6-dimethoxy-5-(2-methoxy-2-oxoethylidene)-1,4-dioxan-2-ylidene]acetate is sourced from PubChem (CID 550082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).