8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

• ChemBase ID: 102505
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: Oc1c(O)cc2C3c4c(OCC3(O)Cc2c1)c(O)c(O)cc4
• Canonical SMILES: Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O
• InChI: InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
• InChIKey: WZUVPPKBWHMQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol
• IUPAC Traditional name: 8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol
• Synonyms: Natural Black I; HEMATOXYLIN HYDRATE

Database IDs

• CAS Number: 517-28-2
• EC Number: 208-237-3
• PubChem SID: 162088140
• PubChem CID: 10603

CALCULATED PROPERTIES

• Acid pKa: 9.166513
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.4732078
• LogD (pH = 7.4): 1.4659489
• Log P: 1.4733008
• Molar Refractivity: 77.4827 cm^3
• Polarizability: 29.463032 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• RTECS: MH7875000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02101922

Crystalline