3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 185449
• Molecular Formular: C22H26O5
• Molecular Mass: 370.43884
• Monoisotopic Mass: 370.17802393
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)C1CC(OCC1)(C)C)cc3)CCCC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H26O5/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/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3
• InChIKey: RVOMUWCEKOTEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164241359
• PubChem CID: 3779515

CALCULATED PROPERTIES

• Acid pKa: 17.063217
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.671811
• LogD (pH = 7.4): 3.671811
• Log P: 3.671811
• Molar Refractivity: 101.4941 cm^3
• Polarizability: 39.628853 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