octacyclopentyltetracyclo[9.5.1.13,9.15,15]octasiloxane-7,13-diol

• ChemBase ID: 134611
• Molecular Formular: C40H74O13Si8
• Molecular Mass: 987.69176
• Monoisotopic Mass: 986.32835468
• SMILES: C1CCC(C1)[Si]1(O[Si]2(O[Si]3(O[Si](O[Si]4(O[Si](O1)(O[Si](O2)(O[Si](O3)(O4)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C1CCCC1)O)C1CCCC1)C1CCCC1)O
• Canonical SMILES: O[Si]1(O[Si]2(O[Si]3(O[Si](O[Si]4(O[Si](O1)(O[Si](O2)(O[Si](O3)(O4)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(O)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C40H74O13Si8/c41-54(33-17-1-2-18-33)43-56(35-21-5-6-22-35)47-58(37-25-9-10-26-37)45-55(42,34-19-3-4-20-34)46-59(38-27-11-12-28-38)48-57(44-54,36-23-7-8-24-36)50-60(49-56,39-29-13-14-30-39)53-61(51-58,52-59)40-31-15-16-32-40/h33-42H,1-32H2
• InChIKey: GMDAGRSITADPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octacyclopentyltetracyclo[9.5.1.1^3,^9.1^5,^1^5]octasiloxane-7,13-diol
• IUPAC Traditional name: octacyclopentyltetracyclo[9.5.1.1^3,^9.1^5,^1^5]octasiloxane-7,13-diol
• Synonyms: Cyclopentyldisilanol-POSS®; 1,3,5,7,9,11-Octacyclopentyltetracyclo[7.3.3.15,11]octasiloxane-endo-3,7-diol; 1,3,5,7,9,11-八环戊基四环[7.3.3.15,11]八硅氧烷-内-3,7-二醇

Database IDs

• CAS Number: 352538-83-1
• MDL Number: MFCD04040073
• PubChem SID: 162228887; 24878038
• PubChem CID: 4080431

CALCULATED PROPERTIES

• Acid pKa: 7.9207416
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 11.386763
• LogD (pH = 7.4): 11.2671585
• Log P: 11.3884
• Molar Refractivity: 195.8702 cm^3
• Polarizability: 98.27515 Å^3
• Polar Surface Area: 141.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-197 °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): C40H74O13Si8

DETAILS

Sigma Aldrich - 534455

Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.