16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

• ChemBase ID: 106162
• Molecular Formular: C18H17ClO6
• Molecular Mass: 364.77698
• Monoisotopic Mass: 364.07136594
• SMILES: CC1CC2OC2/C=C/C=C\C(=O)Cc2c(c(O)cc(O)c2Cl)C(=O)O1
• Canonical SMILES: CC1CC2OC2/C=C/C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O
• InChI: InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3
• InChIKey: WYZWZEOGROVVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
• IUPAC Traditional name: 16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
• Synonyms: RADICICOL

Database IDs

• CAS Number: 12772-57-5
• PubChem SID: 162092974
• PubChem CID: 57685060

CALCULATED PROPERTIES

• Acid pKa: 7.022605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6637928
• LogD (pH = 7.4): 3.1545846
• Log P: 3.6765287
• Molar Refractivity: 93.5609 cm^3
• Polarizability: 35.18881 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193°C

Safety Information

• Storage Condition: 0°C