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

• ChemBase ID: 195974
• Molecular Formular: C31H30O9
• Molecular Mass: 546.5645
• Monoisotopic Mass: 546.18898254
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cc(OC)c(c(c1)OC)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C31H30O9/c1-5-7-19-12-21-25(16-24(19)40-31(33)20-14-27(34-2)30(36-4)28(15-20)35-3)39-17-22(29(21)32)18-8-9-23-26(13-18)38-11-6-10-37-23/h8-9,12-17H,5-7,10-11H2,1-4H3
• InChIKey: JCRCCVFQDBFAIM-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 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164251884
• PubChem CID: 1799796

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.501641
• LogD (pH = 7.4): 5.501641
• Log P: 5.501641
• Molar Refractivity: 146.9987 cm^3
• Polarizability: 56.60493 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds