7-(4-methoxyphenyl)-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase ID: 194973
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1(c2c(oc(=O)c1)cc1c(c3c(o1)CCCC3)c2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H18O4/c1-24-14-8-6-13(7-9-14)16-11-22(23)26-21-12-20-17(10-18(16)21)15-4-2-3-5-19(15)25-20/h6-12H,2-5H2,1H3
• InChIKey: HADBEPRKBIVEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC Traditional name: 7-(4-methoxyphenyl)-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

Database IDs

• PubChem SID: 164250883
• PubChem CID: 907030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.434358
• LogD (pH = 7.4): 4.434358
• Log P: 4.434358
• Molar Refractivity: 107.9193 cm^3
• Polarizability: 38.65965 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds