8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one

• ChemBase ID: 181887
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCO1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCCOc3ccc2c(=O)c1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H18O6/c1-12-18(13-3-5-15-17(11-13)24-8-2-7-23-15)19(22)14-4-6-16-21(20(14)27-12)26-10-9-25-16/h3-6,11H,2,7-10H2,1H3
• InChIKey: WKRRJEHWKAFNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2H,3H,7H-[1,4]dioxino[2,3-h]chromen-7-one
• IUPAC Traditional name: 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2H,3H-[1,4]dioxino[2,3-h]chromen-7-one

Database IDs

• PubChem SID: 164237797
• PubChem CID: 984023

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.625866
• LogD (pH = 7.4): 2.625866
• Log P: 2.625866
• Molar Refractivity: 98.3395 cm^3
• Polarizability: 37.59289 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds