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

• ChemBase ID: 183915
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: c12C3(C(=O)OCc1cc(c(c2)OC)OC)CCCC3
• Canonical SMILES: COc1cc2c(cc1OC)COC(=O)C12CCCC1
• InChI: InChI=1S/C15H18O4/c1-17-12-7-10-9-19-14(16)15(5-3-4-6-15)11(10)8-13(12)18-2/h7-8H,3-6,9H2,1-2H3
• InChIKey: RLMZLXDUBOMHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239825
• PubChem CID: 749856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.717185
• LogD (pH = 7.4): 2.717185
• Log P: 2.717185
• Molar Refractivity: 70.091 cm^3
• Polarizability: 27.566767 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