9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one

• ChemBase ID: 183921
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCCCO1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCCCOc3ccc2c(=O)c1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H20O6/c1-13-19(14-4-6-16-18(12-14)26-10-2-8-24-16)20(23)15-5-7-17-22(21(15)28-13)27-11-3-9-25-17/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: WSRYOASMIOCLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-10-methyl-2H,3H,4H,8H-[1,4]dioxepino[2,3-h]chromen-8-one
• IUPAC Traditional name: 9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-10-methyl-2H,3H,4H-[1,4]dioxepino[2,3-h]chromen-8-one

Database IDs

• PubChem SID: 164239831
• PubChem CID: 1771205

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6858256
• LogD (pH = 7.4): 2.6858256
• Log P: 2.6858256
• Molar Refractivity: 103.2049 cm^3
• Polarizability: 39.429028 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