2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol

• ChemBase ID: 138552
• Molecular Formular: C46H88O16Si9
• Molecular Mass: 1149.95082
• Monoisotopic Mass: 1148.39957552
• SMILES: CCC(CO)(CO)COCCC[Si](C)(C)O[Si]12O[Si]3(O[Si]4(O[Si]5(O[Si](O3)(O[Si](O1)(O[Si](O5)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• Canonical SMILES: CCC(COCCC[Si](O[Si]12O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C)C)(CO)CO
• InChI: InChI=1S/C46H88O16Si9/c1-4-46(36-47,37-48)38-49-34-19-35-63(2,3)50-71-60-68(43-28-13-14-29-43)54-65(40-22-7-8-23-40)51-64(39-20-5-6-21-39)52-66(56-68,41-24-9-10-25-41)58-70(62-71,45-32-17-18-33-45)59-67(53-64,42-26-11-12-27-42)57-69(55-65,61-71)44-30-15-16-31-44/h39-45,47-48H,4-38H2,1-3H3
• InChIKey: FIEUMKYCIRTKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol
• IUPAC Traditional name: 2-ethyl-2-({3-[({heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}oxy)dimethylsilyl]propoxy}methyl)propane-1,3-diol
• Synonyms: 2-Ethyl-2-[3-[(3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yloxy)dimethylsilyl]propoxymethyl]-1,3-propanediol; Diol-POSS®; PSS-[3-(1,3-propanediol-2-ethyl-2-methyloxy]propyldimethylsilyloxy), heptacyclopentyl substituted; 2-乙基-2-[3-[(3,5,7,9,11,13,15-七环戊基五环[9.5.1.13,9.15,15.17,13]八硅氧烷-1-基氧基)二甲基硅基]丙氧基甲基]-1,3-丙二醇; 二醇-POSS®; PSS-[3-(1,3-丙二醇-2-乙基-2-甲氧基)丙基二甲基硅氧基],七环戊基取代

Database IDs

• CAS Number: 268747-51-9
• MDL Number: MFCD02093702
• PubChem SID: 162232806
• PubChem CID: 4112130

CALCULATED PROPERTIES

• Acid pKa: 14.669052
• H Acceptors: 16
• H Donor: 2
• LogD (pH = 5.5): 12.1036
• LogD (pH = 7.4): 12.1036
• Log P: 12.1036
• Molar Refractivity: 230.9694 cm^3
• Polarizability: 114.39689 Å^3
• Polar Surface Area: 169.68 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 285-290 °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): C46H88O16Si9

DETAILS

Sigma Aldrich - 517100

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