3-hydroxy-2,2-dimethyl-4-[(3-oxocyclopent-1-en-1-yl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile

• ChemBase ID: 106046
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: CC1(C)Oc2c(cc(cc2)C#N)C(OC2=CC(=O)CC2)C1O
• Canonical SMILES: OC1C(OC2=CC(=O)CC2)c2cc(ccc2OC1(C)C)C#N
• InChI: InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3
• InChIKey: WJBHHTPFTVKZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethyl-4-[(3-oxocyclopent-1-en-1-yl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• IUPAC Traditional name: 3-hydroxy-2,2-dimethyl-4-[(3-oxocyclopent-1-en-1-yl)oxy]-3,4-dihydro-1-benzopyran-6-carbonitrile
• Synonyms: [-]-(3S,4R)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-4-(3-oxo-cyclopent-1-enyl-2-oxy)-2H-1-benzypyran-6-carbonitrile; PCO-400

Database IDs

• CAS Number: 121055-10-5
• PubChem SID: 162087183
• PubChem CID: 4700

CALCULATED PROPERTIES

• Acid pKa: 12.86921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.705479
• LogD (pH = 7.4): 1.7054776
• Log P: 1.705479
• Molar Refractivity: 81.0553 cm^3
• Polarizability: 30.94898 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02198594

Potassium channel opener.
Purity: >95%