5,6,13,14-tetramethoxytricyclo[9.4.0.03,8]pentadeca-1,3,5,7,10,12,14-heptaen-9-one hydrochloride

• ChemBase ID: 187081
• Molecular Formular: C19H19ClO5
• Molecular Mass: 362.80416
• Monoisotopic Mass: 362.09210139
• SMILES: c12c(cc(=O)c3c(c1)cc(c(c3)OC)OC)cc(c(c2)OC)OC.Cl
• Canonical SMILES: COc1cc2cc3cc(OC)c(cc3c(=O)cc2cc1OC)OC.Cl
• InChI: InChI=1S/C19H18O5.ClH/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;/h5-10H,1-4H3;1H
• InChIKey: UYFMELIIILZFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,13,14-tetramethoxytricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,10,12,14-heptaen-9-one hydrochloride
• IUPAC Traditional name: 5,6,13,14-tetramethoxytricyclo[9.4.0.0^3,^8]pentadeca-1,3,5,7,10,12,14-heptaen-9-one hydrochloride

Database IDs

• PubChem SID: 164242991
• PubChem CID: 44659613

CALCULATED PROPERTIES

• Acid pKa: 15.814268
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7448709
• LogD (pH = 7.4): 1.7448709
• Log P: 1.7448709
• Molar Refractivity: 95.548 cm^3
• Polarizability: 34.710243 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds