1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 151820
• Molecular Formular: C36H76O13Si8
• Molecular Mass: 941.66484
• Monoisotopic Mass: 940.34400475
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCC1CCC2C(C1)O2
• Canonical SMILES: CC(C[Si]12O[Si]3(CCC4CCC5C(C4)O5)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C)C
• InChI: InChI=1S/C36H76O13Si8/c1-27(2)20-51-38-50(18-17-34-15-16-35-36(19-34)37-35)39-52(21-28(3)4)43-54(41-51,23-30(7)8)47-57(26-33(13)14)48-55(42-51,24-31(9)10)44-53(40-50,22-29(5)6)46-56(45-52,49-57)25-32(11)12/h27-36H,15-26H2,1-14H3
• InChIKey: QTQGKCPAEXMQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1,3,5,7,9,11,13-heptakis(2-methylpropyl)-15-(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-[2-(3,4-Epoxycyclohexyl)ethyl]-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; EpoxyCyclohexylIsobutyl-POSS®; POSS®-Epoxycyclohexyl-isobutyl substituted; PSS-[2-(3,4-Epoxycyclohexyl)ethyl]-Heptaisobutyl substituted; 1-[2-(3,4-环氧环己基)乙基]-3,5,7,9,11,13,15-异丁基五环[9.5.1.13,9.15,15.17,13]八硅氧烷; POSS®-环氧环己基-异丁基取代; 环氧环己基异丁基-POSS®; PSS-[2-(3,4-环氧环己基)乙基]-取代七异丁基

Database IDs

• CAS Number: 445379-56-6
• PubChem SID: 162245966
• PubChem CID: 3694685

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 12.9017
• LogD (pH = 7.4): 12.9017
• Log P: 12.9017
• Molar Refractivity: 185.9485 cm^3
• Polarizability: 94.6592 Å^3
• Polar Surface Area: 123.29 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: insoluble; chloroform: soluble; hexane: soluble; THF: soluble

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): C36H76O13Si8

DETAILS

Sigma Aldrich - 560316

Packaging
5 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.