14-(3-methoxyphenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 192636
• Molecular Formular: C21H16O4
• Molecular Mass: 332.34934
• Monoisotopic Mass: 332.10485899
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)c1cc(OC)ccc1)c3
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2)oc(=O)c2c1CCC2
• InChI: InChI=1S/C21H16O4/c1-23-13-5-2-4-12(8-13)18-11-24-19-10-20-16(9-17(18)19)14-6-3-7-15(14)21(22)25-20/h2,4-5,8-11H,3,6-7H2,1H3
• InChIKey: UXAFUQQQFJCPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 164248546
• PubChem CID: 707795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.107825
• LogD (pH = 7.4): 4.107825
• Log P: 4.107825
• Molar Refractivity: 93.427 cm^3
• Polarizability: 38.373116 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