(1R,12S)-3,6-dimethyl-1-(4-methylphenyl)-14,15-dioxa-10-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4,6,8-tetraene

• ChemBase ID: 187390
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: [C@]12(c3n(c4c(c3C)cc(cc4)C)C[C@H](O2)CO1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@]12OC[C@@H](O1)Cn1c2c(C)c2c1ccc(c2)C
• InChI: InChI=1S/C21H21NO2/c1-13-4-7-16(8-5-13)21-20-15(3)18-10-14(2)6-9-19(18)22(20)11-17(24-21)12-23-21/h4-10,17H,11-12H2,1-3H3/t17-,21+/m0/s1
• InChIKey: ODJHWQDAZVSYQQ-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,12S)-3,6-dimethyl-1-(4-methylphenyl)-14,15-dioxa-10-azatetracyclo[10.2.1.0^2,^1^0.0^4,^9]pentadeca-2,4,6,8-tetraene
• IUPAC Traditional name: (1R,12S)-3,6-dimethyl-1-(4-methylphenyl)-14,15-dioxa-10-azatetracyclo[10.2.1.0^2,^1^0.0^4,^9]pentadeca-2,4,6,8-tetraene

Database IDs

• PubChem SID: 164243300
• PubChem CID: 6546334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.586126
• LogD (pH = 7.4): 5.586126
• Log P: 5.586126
• Molar Refractivity: 94.8429 cm^3
• Polarizability: 37.649395 Å^3
• Polar Surface Area: 23.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds