14-(4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 187457
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H18O4/c1-12-20-18(19(11-25-20)13-6-8-14(24-2)9-7-13)10-17-15-4-3-5-16(15)22(23)26-21(12)17/h6-11H,3-5H2,1-2H3
• InChIKey: MOERUTMRKVKFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-(4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164243367
• PubChem CID: 707754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6212463
• LogD (pH = 7.4): 4.6212463
• Log P: 4.6212463
• Molar Refractivity: 98.4682 cm^3
• Polarizability: 40.13659 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