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

• ChemBase ID: 242905
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C1(=O)c2c(OC3(C1)CCCCC3)cccc2
• Canonical SMILES: O=C1CC2(CCCCC2)Oc2c1cccc2
• InChI: InChI=1S/C14H16O2/c15-12-10-14(8-4-1-5-9-14)16-13-7-3-2-6-11(12)13/h2-3,6-7H,1,4-5,8-10H2
• InChIKey: DBQLMDVZSFDTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18431738
• PubChem SID: 164298815
• PubChem CID: 11106781

CALCULATED PROPERTIES

• Acid pKa: 14.626743
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.034603
• LogD (pH = 7.4): 3.034603
• Log P: 3.034603
• Molar Refractivity: 61.9681 cm^3
• Polarizability: 24.330902 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%