4'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene

• ChemBase ID: 192232
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc2c(OCO2)cc1)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N2O5/c1-23(2)13-24(9-10-30-23)26-18(16-5-4-6-20(27-3)22(16)31-24)12-17(25-26)15-7-8-19-21(11-15)29-14-28-19/h4-8,11,18H,9-10,12-14H2,1-3H3
• InChIKey: POHWASUPUPTLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene
• IUPAC Traditional name: 4'-(2H-1,3-benzodioxol-5-yl)-10'-methoxy-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene

Database IDs

• PubChem SID: 164248142
• PubChem CID: 4203603

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.850627
• LogD (pH = 7.4): 3.851232
• Log P: 3.8512397
• Molar Refractivity: 112.639 cm^3
• Polarizability: 44.6521 Å^3
• Polar Surface Area: 61.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds