(1S,10R)-8-oxatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

• ChemBase ID: 295246
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c1cc(c(c2c1[C@@H]1c3cc(c(cc3C[C@@]1(CO2)O)O)O)O)O
• Canonical SMILES: Oc1cc2C[C@]3([C@@H](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/t13-,16+/m1/s1
• InChIKey: WZUVPPKBWHMQCE-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R)-8-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol
• IUPAC Traditional name: (1S,10R)-8-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol
• Synonyms: C.I. 75290; Natural Black 1; Hematoxylin hydrate; 苏木精水合物, 96% (干重), 含大约 6% 水

Database IDs

• CAS Number: 517-28-2
• EC Number: 208-237-3
• MDL Number: MFCD00078111
• Beilstein Number: 91399
• Merck Index: 144637
• PubChem SID: 180680777
• PubChem CID: 320930

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: ca 200°C dec.

Safety Information

• Storage Warning: Light Sensitive
• RTECS: MH7875000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96% (dry wt.), water ca 6%

REFERENCES

• Biological stain. Acid-base indicator: pH 5.0 - 6.0.