2,4-dimethyl-2,3,4,4a,12,12a-hexahydro-1H-5-oxa-2-azatetraphen-4a-ol

• ChemBase ID: 128554
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: OC12Oc3c(c4ccccc4cc3)CC1CN(CC2C)C
• Canonical SMILES: CN1CC2Cc3c(OC2(C(C1)C)O)ccc1c3cccc1
• InChI: InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3
• InChIKey: RQYOELZDSAMKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-2,3,4,4a,12,12a-hexahydro-1H-5-oxa-2-azatetraphen-4a-ol
• IUPAC Traditional name: naranol
• Synonyms: Naranol

Database IDs

• CAS Number: 22292-91-7
• PubChem SID: 162222861
• PubChem CID: 31117
• Chemspider ID: 28874
• Unique Ingredient Identifier: 752168P7XM
• Wikipedia Title: Naranol

CALCULATED PROPERTIES

• Acid pKa: 11.4231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4225017
• LogD (pH = 7.4): 3.0607862
• Log P: 3.4162908
• Molar Refractivity: 82.947 cm^3
• Polarizability: 33.889725 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true