2H,3H,6H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one

• ChemBase ID: 188555
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c12c(cc3c(c1)OCCO3)CCC2=O
• Canonical SMILES: O=C1CCc2c1cc1OCCOc1c2
• InChI: InChI=1S/C11H10O3/c12-9-2-1-7-5-10-11(6-8(7)9)14-4-3-13-10/h5-6H,1-4H2
• InChIKey: FQOWKJFNVQOKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,6H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one
• IUPAC Traditional name: 2H,3H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one
• Synonyms: 2H,3H,6H,7H,8H-indeno[5,6-b][1,4]dioxin-6-one

Database IDs

• MDL Number: MFCD01117006
• PubChem SID: 164244465
• PubChem CID: 904560

CALCULATED PROPERTIES

• Acid pKa: 16.253891
• 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: 19.49445 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds