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

• ChemBase ID: 185006
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCCCCO2)C
• InChI: InChI=1S/C23H24O5/c1-4-15-11-17-20(13-19(15)25-3)28-14(2)22(23(17)24)16-7-8-18-21(12-16)27-10-6-5-9-26-18/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: HWFYKYBNQFUFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240916
• PubChem CID: 3729153

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4304147
• LogD (pH = 7.4): 4.4304147
• Log P: 4.4304147
• Molar Refractivity: 108.1321 cm^3
• Polarizability: 41.221695 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds