(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

• ChemBase ID: 159593
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c12c(cc(c3c1oc(=O)c1c3CCC1=O)O)O[C@@H]1[C@H]2CCO1
• Canonical SMILES: O=C1CCc2c1c(=O)oc1c2c(O)cc2c1[C@@H]1CCO[C@@H]1O2
• InChI: InChI=1S/C16H12O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h5,7,16,18H,1-4H2/t7-,16+/m0/s1
• InChIKey: XJKCZCKWXTXPRZ-HYORBCNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• IUPAC Traditional name: (3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
• Synonyms: (6aR,9aS)-2,3,6a,8,9,9a-Hexahydro-4-hydroxy-cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione; Aflatoxin P2

Database IDs

• CAS Number: 891197-67-4
• PubChem SID: 162253728
• PubChem CID: 71313054

CALCULATED PROPERTIES

• Acid pKa: 7.1308746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4165344
• LogD (pH = 7.4): 0.9759203
• Log P: 1.4265078
• Molar Refractivity: 74.0097 cm^3
• Polarizability: 28.479633 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A357525

Secondary metabolite of Aflatoxin B1. Aflatoxins are a group of very carcinogenic mycotoxins with hepatotoxic effects.