4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione

C13H14O7 — CID 100915139

IUPAC4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione
SMILESCOc1cc(OC)c2c(c1OC)C(OC)C(=O)OC2=O
InChIInChI=1S/C13H14O7/c1-16-6-5-7(17-2)10(18-3)9-8(6)12(14)20-13(15)11(9)19-4/h5,11H,1-4H3
InChIKeyLYYAOMCKYZULCI-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.10
Rot. Bonds4

About 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione

4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione (PubChem CID 100915139) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione
PubChem CID100915139
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione
SMILESCOc1cc(OC)c2c(c1OC)C(OC)C(=O)OC2=O
InChIInChI=1S/C13H14O7/c1-16-6-5-7(17-2)10(18-3)9-8(6)12(14)20-13(15)11(9)19-4/h5,11H,1-4H3
InChIKeyLYYAOMCKYZULCI-UHFFFAOYSA-N
XLogP1.10
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione 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 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione?
The IUPAC name of 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione (CID 100915139) is 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione.
What is the SMILES notation for 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione?
The canonical SMILES for 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione is COc1cc(OC)c2c(c1OC)C(OC)C(=O)OC2=O.
What is the InChIKey of 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione?
The InChIKey is LYYAOMCKYZULCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-16-6-5-7(17-2)10(18-3)9-8(6)12(14)20-13(15)11(9)19-4/h5,11H,1-4H3.
What are the key properties of 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione?
4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione has a molecular weight of 282.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8-tetramethoxy-4H-isochromene-1,3-dione is sourced from PubChem (CID 100915139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).