6,12-dimethyl 5,11-diamino-2-(4-methylphenyl)-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate

• ChemBase ID: 192270
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: c1(c(oc2c1cc1c(c(c(o1)N)C(=O)OC)c2c1ccc(cc1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)oc2c1cc1oc(c(c1c2c1ccc(cc1)C)C(=O)OC)N
• InChI: InChI=1S/C21H18N2O6/c1-9-4-6-10(7-5-9)13-15-12(28-19(23)16(15)21(25)27-3)8-11-14(20(24)26-2)18(22)29-17(11)13/h4-8H,22-23H2,1-3H3
• InChIKey: SYXVVCNKPGXHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,12-dimethyl 5,11-diamino-2-(4-methylphenyl)-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate
• IUPAC Traditional name: 6,12-dimethyl 5,11-diamino-2-(4-methylphenyl)-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate

Database IDs

• PubChem SID: 164248180
• PubChem CID: 1259943

CALCULATED PROPERTIES

• Acid pKa: 14.56817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2798233
• LogD (pH = 7.4): 4.2798233
• Log P: 4.2798233
• Molar Refractivity: 105.8756 cm^3
• Polarizability: 42.933266 Å^3
• Polar Surface Area: 130.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds