tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol

• ChemBase ID: 75076
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: Oc1c(cc2c(c1)Cc1c(cc(c(c1)O)O)Cc1cc(c(cc1C2)O)O)O
• Canonical SMILES: Oc1cc2Cc3cc(O)c(cc3Cc3c(Cc2cc1O)cc(O)c(c3)O)O
• InChI: InChI=1S/C21H18O6/c22-16-4-10-1-11-5-17(23)19(25)7-13(11)3-15-9-21(27)20(26)8-14(15)2-12(10)6-18(16)24/h4-9,22-27H,1-3H2
• InChIKey: OOBDZXQTZWOBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol
• IUPAC Traditional name: tetracyclo[15.4.0.0^{3,8}.0^{10,15}]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene-5,6,12,13,19,20-hexol
• Synonyms: Hexaphenol

Database IDs

• CAS Number: 1506-76-9
• MDL Number: MFCD00216940
• PubChem SID: 162039994
• PubChem CID: 2724971

CALCULATED PROPERTIES

• Acid pKa: 9.012674
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 4.4538574
• LogD (pH = 7.4): 4.443505
• Log P: 4.45399
• Molar Refractivity: 101.097 cm^3
• Polarizability: 37.723408 Å^3
• Polar Surface Area: 121.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false