(12R)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one hydrochloride

• ChemBase ID: 181337
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: N12C3C(C(=O)O[C@@H]3C)CCC1c1c(CC2)cccc1.Cl
• Canonical SMILES: C[C@H]1OC(=O)C2C1N1CCc3c(C1CC2)cccc3.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-10-15-13(16(18)19-10)6-7-14-12-5-3-2-4-11(12)8-9-17(14)15;/h2-5,10,13-15H,6-9H2,1H3;1H/t10-,13?,14?,15?;/m1./s1
• InChIKey: DINOICBVOVEBDU-IMYACLHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one hydrochloride
• IUPAC Traditional name: (12R)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one hydrochloride

Database IDs

• PubChem SID: 164237247
• PubChem CID: 52993172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17862815
• LogD (pH = 7.4): 1.9475706
• Log P: 2.6940274
• Molar Refractivity: 72.6975 cm^3
• Polarizability: 28.765575 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds