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

• ChemBase ID: 305212
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1cc(c2c(c1)C(=O)C1=C(C2=O)OC(CC1)(C)C)OC
• Canonical SMILES: COc1cccc2c1C(=O)C1=C(C2=O)CCC(O1)(C)C
• InChI: InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3
• InChIKey: PZZDIQYEWIHAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
• IUPAC Traditional name: 9-methoxy-α-lapachone
• Synonyms: 9-Methoxy-α-lapachone

Database IDs

• CAS Number: 35241-80-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9945544
• LogD (pH = 7.4): 1.9945544
• Log P: 1.9945544
• Molar Refractivity: 75.6485 cm^3
• Polarizability: 28.52787 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder