(3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 305133
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(cc(c2c(c1)C[C@@H](OC2=O)CCc1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)CC[C@@H]1OC(=O)c2c(C1)cc(cc2O)O
• InChI: InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1
• InChIKey: TYFJTEPDESMEHE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2-benzopyran-1-one
• Synonyms: Agrimonolide

Database IDs

• CAS Number: 21499-24-1

CALCULATED PROPERTIES

• Acid pKa: 8.509654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.218858
• LogD (pH = 7.4): 4.186997
• Log P: 4.2192793
• Molar Refractivity: 85.4567 cm^3
• Polarizability: 32.874954 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0