2H,3H,7H,8H,9H-indeno[4,5-b][1,4]dioxin-7-one

• ChemBase ID: 183510
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(C(=O)CC2)ccc2c1OCCO2
• Canonical SMILES: O=C1CCc2c1ccc1c2OCCO1
• InChI: InChI=1S/C11H10O3/c12-9-3-1-8-7(9)2-4-10-11(8)14-6-5-13-10/h2,4H,1,3,5-6H2
• InChIKey: BPSJZWUWOUSARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,7H,8H,9H-indeno[4,5-b][1,4]dioxin-7-one
• IUPAC Traditional name: 2H,3H,8H,9H-indeno[4,5-b][1,4]dioxin-7-one

Database IDs

• PubChem SID: 164239420
• PubChem CID: 928367

CALCULATED PROPERTIES

• Acid pKa: 15.739385
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3496885
• LogD (pH = 7.4): 1.3496885
• Log P: 1.3496885
• Molar Refractivity: 50.6831 cm^3
• Polarizability: 19.494593 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