7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 181028
• Molecular Formular: C21H24O5
• Molecular Mass: 356.41226
• Monoisotopic Mass: 356.16237387
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)C1CC(OCC1)(C)C)cc3)CCC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H24O5/c1-21(2)11-13(8-9-25-21)18(22)12-24-14-6-7-16-15-4-3-5-17(15)20(23)26-19(16)10-14/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3
• InChIKey: HYIPUWHEVBJHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164236938
• PubChem CID: 3798169

CALCULATED PROPERTIES

• Acid pKa: 17.063217
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2272425
• LogD (pH = 7.4): 3.2272425
• Log P: 3.2272425
• Molar Refractivity: 96.8931 cm^3
• Polarizability: 37.79096 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