2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 185642
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(c(c2=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C22H20O6/c1-11-9-18-19(26-8-7-25-18)10-16(11)20-13(3)27-22-12(2)17(28-14(4)23)6-5-15(22)21(20)24/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: UDTDPUNJRKKIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 2,8-dimethyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164241552
• PubChem CID: 1797739

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6868773
• LogD (pH = 7.4): 3.6868773
• Log P: 3.6868773
• Molar Refractivity: 103.7315 cm^3
• Polarizability: 39.39391 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds