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

• ChemBase ID: 305265
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1cc(c2c(c1)C(=O)C1=C(C2=O)OC(CC1)(C)C)O
• Canonical SMILES: O=C1C2=C(OC(CC2)(C)C)C(=O)c2c1cccc2O
• InChI: InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
• InChIKey: MYROJYNCTNKRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
• IUPAC Traditional name: 9-hydroxy-2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione
• Synonyms: Dihydro-alpha-caryopterone; 9-Hydroxy-alpha-lapachone

Database IDs

• CAS Number: 22333-58-0

CALCULATED PROPERTIES

• Acid pKa: 8.076092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4975185
• LogD (pH = 7.4): 2.4163167
• Log P: 2.4986603
• Molar Refractivity: 71.1662 cm^3
• Polarizability: 26.621403 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder