(2R)-7-hydroxy-5'-methyl-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one

• ChemBase ID: 59763
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c12c(C(=O)C[C@]3(O1)CC(CCC3)C)ccc(c2)O
• Canonical SMILES: CC1CCC[C@@]2(C1)CC(=O)c1c(O2)cc(cc1)O
• InChI: InChI=1S/C15H18O3/c1-10-3-2-6-15(8-10)9-13(17)12-5-4-11(16)7-14(12)18-15/h4-5,7,10,16H,2-3,6,8-9H2,1H3/t10?,15-/m1/s1
• InChIKey: DSODKSULHXYBLA-GENIYJEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-7-hydroxy-5'-methyl-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: (2R)-7-hydroxy-5'-methyl-3H-spiro[1-benzopyran-2,1'-cyclohexane]-4-one
• Synonyms: (2R)-7-Hydroxy-3'-methylspiro[chromene-2,1'-cyclohexan]-4(3H)-one

Database IDs

• MDL Number: MFCD09881011
• PubChem SID: 162064526
• PubChem CID: 24279056

CALCULATED PROPERTIES

• Acid pKa: 7.7999344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0159004
• LogD (pH = 7.4): 2.8736937
• 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