4-acetyl-3-hydroxy-2-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 220359
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c(c3c(c(=O)o2)CCCC3)cc(c(c1C(=O)C)O)CCC
• Canonical SMILES: CCCc1cc2c(c(c1O)C(=O)C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H20O4/c1-3-6-11-9-14-12-7-4-5-8-13(12)18(21)22-17(14)15(10(2)19)16(11)20/h9,20H,3-8H2,1-2H3
• InChIKey: BQWZYVJSRKKZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-2-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-2-propyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164276269
• PubChem CID: 17572178

CALCULATED PROPERTIES

• Acid pKa: 8.797455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2101398
• LogD (pH = 7.4): 4.193434
• Log P: 4.210357
• Molar Refractivity: 84.2144 cm^3
• Polarizability: 32.12863 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds