8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol

• ChemBase ID: 128804
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c1cc(ccc1C1C2C(C(c3c(cc(cc23)O)O)c2ccc(cc2)O)c2cc(cc(c12)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)C1C(C2c2ccc(cc2)O)c2c(C1c1ccc(cc1)O)c(O)cc(c2)O
• InChI: InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H
• InChIKey: YNVJOQCPHWKWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,10,12,14-hexaene-4,6,12,14-tetrol
• IUPAC Traditional name: pallidol
• Synonyms: Pallidol

Database IDs

• CAS Number: 105037-88-5
• PubChem SID: 162223108
• PubChem CID: 484757; 57518717
• Wikipedia Title: Pallidol

CALCULATED PROPERTIES

• Acid pKa: 9.073666
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 5.314039
• LogD (pH = 7.4): 5.3050327
• Log P: 5.3141546
• Molar Refractivity: 127.942 cm^3
• Polarizability: 48.32571 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false