6,7-dimethoxy-2,2-dimethylchromene-5,8-dione

C13H14O5 — CID 14792456

IUPAC6,7-dimethoxy-2,2-dimethylchromene-5,8-dione
SMILESCOC1=C(OC)C(=O)C2=C(C=CC(C)(C)O2)C1=O
InChIInChI=1S/C13H14O5/c1-13(2)6-5-7-8(14)11(16-3)12(17-4)9(15)10(7)18-13/h5-6H,1-4H3
InChIKeyLEJPEBSHNVQVPO-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.26
Rot. Bonds2

About 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione

6,7-dimethoxy-2,2-dimethylchromene-5,8-dione (PubChem CID 14792456) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione.

Molecular Properties

Compound Name6,7-dimethoxy-2,2-dimethylchromene-5,8-dione
PubChem CID14792456
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name6,7-dimethoxy-2,2-dimethylchromene-5,8-dione
SMILESCOC1=C(OC)C(=O)C2=C(C=CC(C)(C)O2)C1=O
InChIInChI=1S/C13H14O5/c1-13(2)6-5-7-8(14)11(16-3)12(17-4)9(15)10(7)18-13/h5-6H,1-4H3
InChIKeyLEJPEBSHNVQVPO-UHFFFAOYSA-N
XLogP1.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione?
The IUPAC name of 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione (CID 14792456) is 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione.
What is the SMILES notation for 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione?
The canonical SMILES for 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione is COC1=C(OC)C(=O)C2=C(C=CC(C)(C)O2)C1=O.
What is the InChIKey of 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione?
The InChIKey is LEJPEBSHNVQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-13(2)6-5-7-8(14)11(16-3)12(17-4)9(15)10(7)18-13/h5-6H,1-4H3.
What are the key properties of 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione?
6,7-dimethoxy-2,2-dimethylchromene-5,8-dione has a molecular weight of 250.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2,2-dimethylchromene-5,8-dione is sourced from PubChem (CID 14792456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).