8-bromo-6,7-dimethoxy-1,3-dihydrospiro[2-benzopyran-4,1'-cyclopentane]-3-one

• ChemBase ID: 183024
• Molecular Formular: C15H17BrO4
• Molecular Mass: 341.19708
• Monoisotopic Mass: 340.03102102
• SMILES: c12c(c(c(c(c2)OC)OC)Br)COC(=O)C21CCCC2
• Canonical SMILES: COc1cc2c(c(c1OC)Br)COC(=O)C12CCCC1
• InChI: InChI=1S/C15H17BrO4/c1-18-11-7-10-9(12(16)13(11)19-2)8-20-14(17)15(10)5-3-4-6-15/h7H,3-6,8H2,1-2H3
• InChIKey: RYDCHGFJVLKMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6,7-dimethoxy-1,3-dihydrospiro[2-benzopyran-4,1'-cyclopentane]-3-one
• IUPAC Traditional name: 8-bromo-6,7-dimethoxy-1H-spiro[2-benzopyran-4,1'-cyclopentane]-3-one

Database IDs

• PubChem SID: 164238934
• PubChem CID: 3772250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4859376
• LogD (pH = 7.4): 3.4859376
• Log P: 3.4859376
• Molar Refractivity: 77.7138 cm^3
• Polarizability: 30.434885 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds