2,2-dimethyl-2H,5H,10H-benzo[g]chromene-5,10-dione

• ChemBase ID: 305251
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc2c(c1)C(=O)C1=C(C2=O)OC(C=C1)(C)C
• Canonical SMILES: O=C1C2=C(C=CC(O2)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3
• InChIKey: OWFHAMHRUCUSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H,5H,10H-benzo[g]chromene-5,10-dione
• IUPAC Traditional name: 2,2-dimethylbenzo[g]chromene-5,10-dione
• Synonyms: Dehydrolapachone; Xyloidone; Dehydro-alpha-lapachone

Database IDs

• CAS Number: 15297-92-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9462115
• LogD (pH = 7.4): 1.9462115
• Log P: 1.9462115
• Molar Refractivity: 70.1479 cm^3
• Polarizability: 25.753897 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder