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

• ChemBase ID: 59766
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c12c(C(=O)C[C@]3(O1)CCC(CC3)C)ccc(c2)O
• Canonical SMILES: CC1CC[C@]2(CC1)CC(=O)c1c(O2)cc(cc1)O
• InChI: InChI=1S/C15H18O3/c1-10-4-6-15(7-5-10)9-13(17)12-3-2-11(16)8-14(12)18-15/h2-3,8,10,16H,4-7,9H2,1H3/t10?,15-
• InChIKey: DFXURMDUNBMQPF-LJBILPTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4'-methyl-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: 7-hydroxy-4'-methyl-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• Synonyms: 7-Hydroxy-4'-methylspiro[chromene-2,1'-cyclohexan]-4(3H)-one

Database IDs

• MDL Number: MFCD09881010
• PubChem SID: 162064529
• PubChem CID: 24279055

CALCULATED PROPERTIES

• Acid pKa: 7.799947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0159004
• LogD (pH = 7.4): 2.8736973
• Log P: 3.0180569
• Molar Refractivity: 68.4976 cm^3
• Polarizability: 26.777376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false