2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol

• ChemBase ID: 149901
• Molecular Formular: C32H32O8
• Molecular Mass: 544.59168
• Monoisotopic Mass: 544.20971798
• SMILES: CC1c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc(c(cc2O)O)C(c2cc1c(cc2O)O)C)C)C
• Canonical SMILES: CC1c2cc(c(cc2O)O)C(C)c2cc(c(cc2O)O)C(c2cc(C(c3cc1c(O)cc3O)C)c(O)cc2O)C
• InChI: InChI=1S/C32H32O8/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36/h5-16,33-40H,1-4H3
• InChIKey: WGDNYTQTRISCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8,14,20-tetramethylpentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
• IUPAC Traditional name: 2,8,14,20-tetramethylpentacyclo[19.3.1.1^3,^7.1^9,^1^3.1^1^5,^1^9]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-4,6,10,12,16,18,22,24-octol
• Synonyms: C-Methylcalix[4]resorcinarene; C-甲基杯[4]烃间苯二酚

Database IDs

• CAS Number: 65338-98-9
• MDL Number: MFCD00192281
• Beilstein Number: 9110521
• PubChem SID: 24863402; 162244063
• PubChem CID: 3952517

CALCULATED PROPERTIES

• Acid pKa: 9.001464
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): 7.086594
• LogD (pH = 7.4): 7.0759563
• Log P: 7.08673
• Molar Refractivity: 152.9904 cm^3
• Polarizability: 57.639553 Å^3
• Polar Surface Area: 161.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C32H32O8

DETAILS

Sigma Aldrich - 375764

Packaging
1 g in glass bottle
Application
Reactant involved in:
• Synthesis of selective receptors for aqueous mercury(II) and complexation with copper(II) and silver(I)1
• Synthesis of nonchemically amplified molecular resists used as a dissolution promotor2
• Reactions with glycidyl Ph ether used for thermal curing of epoxy resin3
• Mannich reactions4
• Mediation of prenucleation and coalescence of cobalt nanoclusters5
• Atom transfer radical polymerization for synthesis of a star polymer6