(3R)-6-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 802940
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: [C@@H]1(COc2ccc(cc2C1)C)C(=O)O
• Canonical SMILES: Cc1cc2C[C@H](COc2cc1)C(=O)O
• InChI: InChI=1S/C11H12O3/c1-7-2-3-10-8(4-7)5-9(6-14-10)11(12)13/h2-4,9H,5-6H2,1H3,(H,12,13)/t9-/m1/s1
• InChIKey: UUHUXJJYCVPIDW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: (3R)-6-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: (3R)-6-METHYLCHROMANE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.18106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8554784
• LogD (pH = 7.4): -0.8541488
• Log P: 2.192105
• Molar Refractivity: 51.5589 cm^3
• Polarizability: 19.927504 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%