3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl acetate

• ChemBase ID: 129005
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: O=C(C)Oc1cc(C)cc2OC(C)(C)C3=C(c12)CC(CC3)C
• Canonical SMILES: CC1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C
• InChI: InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3
• InChIKey: AADNQNOXNWEYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl acetate
• IUPAC Traditional name: pirnabine
• Synonyms: Pirnabine

Database IDs

• CAS Number: 68298-00-0
• PubChem SID: 162223307
• PubChem CID: 50137
• Unique Ingredient Identifier: S3FHL03F60
• Wikipedia Title: Pirnabine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.249738
• LogD (pH = 7.4): 4.249738
• Log P: 4.249738
• Molar Refractivity: 87.1374 cm^3
• Polarizability: 33.984783 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true