2H,3H,6H,7H,8H,9H-naphtho[2,3-b][1,4]dioxin-6-one

• ChemBase ID: 188085
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c12cc3c(cc1CCCC2=O)OCCO3
• Canonical SMILES: O=C1CCCc2c1cc1OCCOc1c2
• InChI: InChI=1S/C12H12O3/c13-10-3-1-2-8-6-11-12(7-9(8)10)15-5-4-14-11/h6-7H,1-5H2
• InChIKey: HROJNZXITRNBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,6H,7H,8H,9H-naphtho[2,3-b][1,4]dioxin-6-one
• IUPAC Traditional name: 2H,3H,7H,8H,9H-naphtho[2,3-b][1,4]dioxin-6-one

Database IDs

• PubChem SID: 164243995
• PubChem CID: 933703

CALCULATED PROPERTIES

• Acid pKa: 16.735355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7942572
• LogD (pH = 7.4): 1.7942572
• Log P: 1.7942572
• Molar Refractivity: 55.2841 cm^3
• Polarizability: 21.33031 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds