dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate

C14H14O7 — CID 2752718

IUPACdimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(OC)ccc2C(=O)O1
InChIInChI=1S/C14H14O7/c1-18-9-4-5-10-8(6-9)7-14(12(16)19-2,13(17)20-3)21-11(10)15/h4-6H,7H2,1-3H3
InChIKeyPUGPVKSFJRZFKB-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.49
Rot. Bonds3

About dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate

dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate (PubChem CID 2752718) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
PubChem CID2752718
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Namedimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(OC)ccc2C(=O)O1
InChIInChI=1S/C14H14O7/c1-18-9-4-5-10-8(6-9)7-14(12(16)19-2,13(17)20-3)21-11(10)15/h4-6H,7H2,1-3H3
InChIKeyPUGPVKSFJRZFKB-UHFFFAOYSA-N
XLogP0.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate 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 dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate?
The IUPAC name of dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate (CID 2752718) is dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate?
The canonical SMILES for dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(OC)ccc2C(=O)O1.
What is the InChIKey of dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate?
The InChIKey is PUGPVKSFJRZFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-18-9-4-5-10-8(6-9)7-14(12(16)19-2,13(17)20-3)21-11(10)15/h4-6H,7H2,1-3H3.
What are the key properties of dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate?
dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate has a molecular weight of 294.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methoxy-1-oxo-4H-isochromene-3,3-dicarboxylate is sourced from PubChem (CID 2752718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).