(5S)-4,5-dimethyl-8-oxo-5H,6H,7H,8H-naphtho[2,3-b]furan-3-carbaldehyde

• ChemBase ID: 304353
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: C1C[C@@H](c2c(C1=O)cc1c(c2C)c(co1)C=O)C
• Canonical SMILES: O=Cc1coc2c1c(C)c1c(c2)C(=O)CC[C@@H]1C
• InChI: InChI=1S/C15H14O3/c1-8-3-4-12(17)11-5-13-15(9(2)14(8)11)10(6-16)7-18-13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
• InChIKey: CTWSYQBTROEFSB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4,5-dimethyl-8-oxo-5H,6H,7H,8H-naphtho[2,3-b]furan-3-carbaldehyde
• IUPAC Traditional name: (5S)-4,5-dimethyl-8-oxo-5H,6H,7H-naphtho[2,3-b]furan-3-carbaldehyde
• Synonyms: Viteralone

Database IDs

• CAS Number: 87440-75-3

CALCULATED PROPERTIES

• Acid pKa: 16.294353
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9531908
• LogD (pH = 7.4): 2.9531908
• Log P: 2.9531908
• Molar Refractivity: 69.3416 cm^3
• Polarizability: 26.900377 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 93.0