3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2,6-dipropyl-4H-chromen-4-one

• ChemBase ID: 183359
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CCC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCO2)CCC
• InChI: InChI=1S/C22H22O5/c1-3-5-13-9-15-19(11-16(13)23)27-18(6-4-2)21(22(15)24)14-7-8-17-20(10-14)26-12-25-17/h7-11,23H,3-6,12H2,1-2H3
• InChIKey: QNTQBMLNNGJLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2,6-dipropyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-2,6-dipropylchromen-4-one

Database IDs

• PubChem SID: 164239269
• PubChem CID: 5428926

CALCULATED PROPERTIES

• Acid pKa: 6.7135916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.203359
• LogD (pH = 7.4): 4.475142
• Log P: 5.228959
• Molar Refractivity: 102.6753 cm^3
• Polarizability: 39.30731 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds