2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione

• ChemBase ID: 305250
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc2c(c1)C(=O)C1=C(C2=O)OC(CC1)(C)C
• Canonical SMILES: O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
• InChIKey: PJWHOPKRRBUSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
• IUPAC Traditional name: 2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione
• Synonyms: α-Lapachone

Database IDs

• CAS Number: 4707-33-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1522257
• LogD (pH = 7.4): 2.1522257
• Log P: 2.1522257
• Molar Refractivity: 69.1853 cm^3
• Polarizability: 25.996765 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0