8-bromo-5-oxo-6,11-dioxatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylic acid

• ChemBase ID: 187392
• Molecular Formular: C16H11BrO5
• Molecular Mass: 363.15954
• Monoisotopic Mass: 361.97898545
• SMILES: c1(c(=O)oc2c(c1)c1c(oc3c1CCCC3)cc2Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c3c(oc4c3CCCC4)cc(c2oc1=O)Br
• InChI: InChI=1S/C16H11BrO5/c17-10-6-12-13(7-3-1-2-4-11(7)21-12)8-5-9(15(18)19)16(20)22-14(8)10/h5-6H,1-4H2,(H,18,19)
• InChIKey: TXCVYMQEQUELOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylic acid
• IUPAC Traditional name: 8-bromo-5-oxo-6,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,3,7,9,12(17)-pentaene-4-carboxylic acid

Database IDs

• PubChem SID: 164243302
• PubChem CID: 1224159

CALCULATED PROPERTIES

• Acid pKa: 2.5871847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.695504
• LogD (pH = 7.4): 0.007399703
• Log P: 3.5148265
• Molar Refractivity: 81.6005 cm^3
• Polarizability: 31.801533 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds