2-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one

• ChemBase ID: 183219
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(C(=O)Cc2cc3c(OCO3)cc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCCc1cc(C(=O)Cc2ccc3c(c2)OCO3)c(cc1O)O
• InChI: InChI=1S/C18H18O5/c1-2-3-12-8-13(16(21)9-14(12)19)15(20)6-11-4-5-17-18(7-11)23-10-22-17/h4-5,7-9,19,21H,2-3,6,10H2,1H3
• InChIKey: SOIFXIDUZIIFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-propylphenyl)ethanone

Database IDs

• PubChem SID: 164239129
• PubChem CID: 728448

CALCULATED PROPERTIES

• Acid pKa: 8.113205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4328446
• LogD (pH = 7.4): 4.3575983
• Log P: 4.4338946
• Molar Refractivity: 85.1546 cm^3
• Polarizability: 32.789864 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds