5,6,13,14-tetramethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

• ChemBase ID: 184232
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c12c(Cc3c(CC1=O)cc(c(c3)OC)OC)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2Cc3cc(OC)c(cc3C(=O)Cc2cc1OC)OC
• InChI: InChI=1S/C19H20O5/c1-21-16-7-11-5-13-9-18(23-3)19(24-4)10-14(13)15(20)6-12(11)8-17(16)22-2/h7-10H,5-6H2,1-4H3
• InChIKey: BBBNESHPTXUIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,13,14-tetramethoxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
• IUPAC Traditional name: 5,6,13,14-tetramethoxytricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

Database IDs

• PubChem SID: 164240142
• PubChem CID: 630041

CALCULATED PROPERTIES

• Acid pKa: 16.238617
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8530962
• LogD (pH = 7.4): 2.8530962
• Log P: 2.8530962
• Molar Refractivity: 90.7147 cm^3
• Polarizability: 34.76779 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds