4a,10a-dihydroxy-2H,3H,4aH,5H,10H,10aH-naphtho[2,3-b][1,4]dioxine-5,10-dione

• ChemBase ID: 203059
• Molecular Formular: C12H10O6
• Molecular Mass: 250.2042
• Monoisotopic Mass: 250.04773804
• SMILES: C12(C(C(=O)c3c(C1=O)cccc3)(OCCO2)O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)C2(C1(O)OCCO2)O
• InChI: InChI=1S/C12H10O6/c13-9-7-3-1-2-4-8(7)10(14)12(16)11(9,15)17-5-6-18-12/h1-4,15-16H,5-6H2
• InChIKey: YZJPEXRMPHNUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4a,10a-dihydroxy-2H,3H,4aH,5H,10H,10aH-naphtho[2,3-b][1,4]dioxine-5,10-dione
• IUPAC Traditional name: 4a,10a-dihydroxy-2H,3H-naphtho[2,3-b][1,4]dioxine-5,10-dione

Database IDs

• PubChem SID: 164258969
• PubChem CID: 3281872

CALCULATED PROPERTIES

• Acid pKa: 7.9649944
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.744686
• LogD (pH = 7.4): 0.6407475
• Log P: 0.7461708
• Molar Refractivity: 58.4078 cm^3
• Polarizability: 22.804773 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds