3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-one

• ChemBase ID: 234902
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: C1(=O)c2c(OC3(C1)CCCC3)cccc2
• Canonical SMILES: O=C1CC2(CCCC2)Oc2c1cccc2
• InChI: InChI=1S/C13H14O2/c14-11-9-13(7-3-4-8-13)15-12-6-2-1-5-10(11)12/h1-2,5-6H,3-4,7-9H2
• InChIKey: ICHMJHUCIOLELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-one
• IUPAC Traditional name: 3H-spiro[1-benzopyran-2,1'-cyclopentane]-4-one
• Synonyms: 3,4-dihydrospiro[1-benzopyran-2,1'-cyclopentane]-4-one

Database IDs

• MDL Number: MFCD11111677
• PubChem SID: 164290812
• PubChem CID: 12462873

CALCULATED PROPERTIES

• Acid pKa: 14.6267
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5900345
• LogD (pH = 7.4): 2.5900345
• Log P: 2.5900345
• Molar Refractivity: 57.3671 cm^3
• Polarizability: 22.488216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%