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

• ChemBase ID: 59666
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OC1(CC2=O)CCCCC1
• InChI: InChI=1S/C14H16O3/c15-10-4-5-11-12(16)9-14(17-13(11)8-10)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2
• InChIKey: PNAWIVQCNNWUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: 7-hydroxy-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• Synonyms: 7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one; 7-Hydroxyspiro[chromene-2,1'-cyclohexan]-4(3H)-one; 7-hydroxyspiro[chroman-2,1'-cyclohexan]-4-one

Database IDs

• MDL Number: MFCD08741814
• PubChem SID: 162064429
• PubChem CID: 12462879

CALCULATED PROPERTIES

• Acid pKa: 7.7999473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7288814
• LogD (pH = 7.4): 2.5866783
• Log P: 2.7310379
• Molar Refractivity: 63.949 cm^3
• Polarizability: 24.938051 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.434

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds