5-(3-methoxyphenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 192825
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1cc(OC)ccc1)C)CCC3
• Canonical SMILES: COc1cccc(c1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C22H18O4/c1-12-9-18-20(15-7-4-8-16(15)22(23)26-18)21-19(12)17(11-25-21)13-5-3-6-14(10-13)24-2/h3,5-6,9-11H,4,7-8H2,1-2H3
• InChIKey: INDXWOXQYLVWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 5-(3-methoxyphenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164248735
• PubChem CID: 707861

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.6212463
• LogD (pH = 7.4): 4.6212463
• Log P: 4.6212463
• Molar Refractivity: 98.4682 cm^3
• Polarizability: 40.14113 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds