4-hydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydro-1λ4-chromen-1-ylium perchlorate

• ChemBase ID: 198553
• Molecular Formular: C10H11ClO7
• Molecular Mass: 278.64314
• Monoisotopic Mass: 278.01933037
• SMILES: [Cl](=O)(=O)(=O)[O-].c12c(c(c[o+]c1CCCC2=O)C)O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C1CCCc2c1c(O)c(c[o+]2)C
• InChI: InChI=1S/C10H10O3.ClHO4/c1-6-5-13-8-4-2-3-7(11)9(8)10(6)12;2-1(3,4)5/h5H,2-4H2,1H3;(H,2,3,4,5)
• InChIKey: XGVOPVIYWQPZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-5-oxo-5,6,7,8-tetrahydro-1λ^4-chromen-1-ylium perchlorate
• IUPAC Traditional name: 4-hydroxy-3-methyl-5-oxo-7,8-dihydro-6H-1λ^4-chromen-1-ylium perchlorate

Database IDs

• PubChem SID: 164254463
• PubChem CID: 52993849

CALCULATED PROPERTIES

• Acid pKa: 7.7145724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.377284
• LogD (pH = 7.4): 2.2180493
• Log P: 2.3798
• Molar Refractivity: 67.3152 cm^3
• Polarizability: 17.930614 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Rare Derivatives of Natural Compounds