3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl acetate

• ChemBase ID: 182515
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H20O6/c1-3-4-15-9-16-20(11-19(15)28-13(2)23)27-12-17(22(16)24)14-5-6-18-21(10-14)26-8-7-25-18/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: SRSYXQPCSHXPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238425
• PubChem CID: 984180

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8605206
• LogD (pH = 7.4): 3.8605206
• Log P: 3.8605206
• Molar Refractivity: 102.0732 cm^3
• Polarizability: 39.46721 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds