6,7,8-trimethoxy-4H-isochromene-1,3-dione

C12H12O6 — CID 82159711

IUPAC6,7,8-trimethoxy-4H-isochromene-1,3-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)OC(=O)C2
InChIInChI=1S/C12H12O6/c1-15-7-4-6-5-8(13)18-12(14)9(6)11(17-3)10(7)16-2/h4H,5H2,1-3H3
InChIKeyBOBGCLLYCYBXGJ-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.95
Rot. Bonds3

About 6,7,8-trimethoxy-4H-isochromene-1,3-dione

6,7,8-trimethoxy-4H-isochromene-1,3-dione (PubChem CID 82159711) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 6,7,8-trimethoxy-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name6,7,8-trimethoxy-4H-isochromene-1,3-dione
PubChem CID82159711
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name6,7,8-trimethoxy-4H-isochromene-1,3-dione
SMILESCOc1cc2c(c(OC)c1OC)C(=O)OC(=O)C2
InChIInChI=1S/C12H12O6/c1-15-7-4-6-5-8(13)18-12(14)9(6)11(17-3)10(7)16-2/h4H,5H2,1-3H3
InChIKeyBOBGCLLYCYBXGJ-UHFFFAOYSA-N
XLogP0.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-4H-isochromene-1,3-dione?
The IUPAC name of 6,7,8-trimethoxy-4H-isochromene-1,3-dione (CID 82159711) is 6,7,8-trimethoxy-4H-isochromene-1,3-dione.
What is the SMILES notation for 6,7,8-trimethoxy-4H-isochromene-1,3-dione?
The canonical SMILES for 6,7,8-trimethoxy-4H-isochromene-1,3-dione is COc1cc2c(c(OC)c1OC)C(=O)OC(=O)C2.
What is the InChIKey of 6,7,8-trimethoxy-4H-isochromene-1,3-dione?
The InChIKey is BOBGCLLYCYBXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-15-7-4-6-5-8(13)18-12(14)9(6)11(17-3)10(7)16-2/h4H,5H2,1-3H3.
What are the key properties of 6,7,8-trimethoxy-4H-isochromene-1,3-dione?
6,7,8-trimethoxy-4H-isochromene-1,3-dione has a molecular weight of 252.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-4H-isochromene-1,3-dione is sourced from PubChem (CID 82159711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).