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

• ChemBase ID: 802939
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: [C@@H]1(COc2ccc(cc2C1)OC)C(=O)O
• Canonical SMILES: COc1cc2C[C@H](COc2cc1)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/t8-/m1/s1
• InChIKey: YFYLMFXPYODSEB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7846062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19605243
• LogD (pH = 7.4): -1.748372
• Log P: 1.5210124
• Molar Refractivity: 52.9809 cm^3
• Polarizability: 20.711128 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%