8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12(17),13,15-hexaene-5,10,14,15-tetrol

• ChemBase ID: 104148
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: Oc1cc2c(cc1)C1c3c(CC1(O)CO2)cc(O)c(O)c3
• Canonical SMILES: Oc1ccc2c(c1)OCC1(C2c2cc(O)c(cc2C1)O)O
• InChI: InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2
• InChIKey: UWHUTZOCTZJUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12(17),13,15-hexaene-5,10,14,15-tetrol
• IUPAC Traditional name: brazilin
• Synonyms: C.I. 75280; Natural Red 24; (+)-BRAZILIN

Database IDs

• CAS Number: 474-07-7
• EC Number: 207-477-6
• PubChem SID: 162091487
• PubChem CID: 222515

CALCULATED PROPERTIES

• Acid pKa: 9.145297
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7767686
• LogD (pH = 7.4): 1.7691447
• Log P: 1.7768662
• Molar Refractivity: 75.5018 cm^3
• Polarizability: 28.81357 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-260°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DE3124000

DETAILS

MP Biomedicals - 02154862

(C.I. 75280; Natural Red 24)