8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol

• ChemBase ID: 306174
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(ccc2c(c1)OCc1c2oc2c1ccc(c2)O)O
• Canonical SMILES: Oc1ccc2c(c1)OCc1c2oc2c1ccc(c2)O
• InChI: InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
• InChIKey: WYIDBNAGSMCMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol
• IUPAC Traditional name: anhydroglycinol
• Synonyms: 3,9-Dihydroxypterocarpene; Anhydroglycinol

Database IDs

• CAS Number: 67685-22-7

CALCULATED PROPERTIES

• Acid pKa: 8.725012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.685764
• LogD (pH = 7.4): 2.6658597
• Log P: 2.686021
• Molar Refractivity: 68.8924 cm^3
• Polarizability: 28.661716 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder