3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 195955
• Molecular Formular: C30H28O8
• Molecular Mass: 516.53852
• Monoisotopic Mass: 516.17841786
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccc(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C30H28O8/c1-4-6-19-13-21-26(16-25(19)38-30(32)20-8-9-23(33-2)27(15-20)34-3)37-17-22(29(21)31)18-7-10-24-28(14-18)36-12-5-11-35-24/h7-10,13-17H,4-6,11-12H2,1-3H3
• InChIKey: ALTFSQYFXKTCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164251865
• PubChem CID: 1799738

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.6593122
• LogD (pH = 7.4): 5.6593122
• Log P: 5.6593122
• Molar Refractivity: 140.5355 cm^3
• Polarizability: 54.06924 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds