2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 192148
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: O1C(CC(=O)c2c1cccc2)c1cc2c(OCCCCO2)cc1
• Canonical SMILES: O=C1CC(Oc2c1cccc2)c1ccc2c(c1)OCCCCO2
• InChI: InChI=1S/C19H18O4/c20-15-12-18(23-16-6-2-1-5-14(15)16)13-7-8-17-19(11-13)22-10-4-3-9-21-17/h1-2,5-8,11,18H,3-4,9-10,12H2
• InChIKey: HPEJRAAMFWGYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164248058
• PubChem CID: 3840805

CALCULATED PROPERTIES

• Acid pKa: 14.412019
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.186259
• LogD (pH = 7.4): 3.1862588
• Log P: 3.186259
• Molar Refractivity: 85.8145 cm^3
• Polarizability: 33.43208 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds