(10R)-8-oxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene-5,6,10,14,15-pentol

• ChemBase ID: 127641
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: Oc1cc2C[C@]3(O)COc4c(O)c(O)ccc4C3c2cc1O
• Canonical SMILES: Oc1cc2C[C@]3(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/t13?,16-/m0/s1
• InChIKey: WZUVPPKBWHMQCE-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-8-oxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-2,4,6,12(17),13,15-hexaene-5,6,10,14,15-pentol
• IUPAC Traditional name: haematoxylin
• Synonyms: Hematoxylin; Natural Black 1; Hematoxyline; Hydroxybrazilin; Hydroxybrasilin; C.I. 75290; Haematoxylin

Database IDs

• CAS Number: 517-28-2
• PubChem SID: 162221959
• PubChem CID: 10603; 45029742
• Chemspider ID: 21106443
• MeSH Name: Hematoxylin
• Unique Ingredient Identifier: YKM8PY2Z55
• Wikipedia Title: Haematoxylin

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