6-ethyl-7-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-4H-chromen-4-one

• ChemBase ID: 185191
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCCCO2)C
• InChI: InChI=1S/C22H22O5/c1-3-14-10-16-19(12-17(14)23)27-13(2)21(22(16)24)15-6-7-18-20(11-15)26-9-5-4-8-25-18/h6-7,10-12,23H,3-5,8-9H2,1-2H3
• InChIKey: NNFVCPZXIDVVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-2-methyl-3-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)chromen-4-one

Database IDs

• PubChem SID: 164241101
• PubChem CID: 5428916

CALCULATED PROPERTIES

• Acid pKa: 6.7272053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.259688
• LogD (pH = 7.4): 3.5415118
• Log P: 4.2845206
• Molar Refractivity: 103.6498 cm^3
• Polarizability: 39.310295 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds