3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 195123
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H22O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: LLGJIUDIWXHKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164251033
• PubChem CID: 3786684

CALCULATED PROPERTIES

• Acid pKa: 17.063288
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6934226
• LogD (pH = 7.4): 3.6934226
• Log P: 3.6934226
• Molar Refractivity: 100.8457 cm^3
• Polarizability: 40.3895 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds