(2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 207427
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12C(=O)C[C@H](Oc1ccc(c2)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)C[C@H](O2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3/t17-/m0/s1
• InChIKey: KYRMOZFTJMQBFZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164263337
• PubChem CID: 688724

CALCULATED PROPERTIES

• Acid pKa: 14.252108
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6227903
• LogD (pH = 7.4): 2.62279
• Log P: 2.6227903
• Molar Refractivity: 84.7367 cm^3
• Polarizability: 33.005756 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds