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

• ChemBase ID: 138525
• Molecular Formular: C43H76O13Si8
• Molecular Mass: 1025.73974
• Monoisotopic Mass: 1024.34400475
• SMILES: C1CCC(C1)[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)CCC1CCC2C(C1)O2
• Canonical SMILES: C1CCC(C1)[Si]12O[Si]3(CCC4CCC5C(C4)O5)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
• InChI: InChI=1S/C43H76O13Si8/c1-2-16-35(15-1)58-45-57(32-31-34-29-30-42-43(33-34)44-42)46-59(36-17-3-4-18-36)50-61(48-58,38-21-7-8-22-38)54-64(41-27-13-14-28-41)55-62(49-58,39-23-9-10-24-39)51-60(47-57,37-19-5-6-20-37)53-63(52-59,56-64)40-25-11-12-26-40/h34-43H,1-33H2
• InChIKey: HITZGLBEZMKWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7,9,11,13-heptacyclopentyl-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-heptacyclopentyl-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-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Epoxycyclohexylethyl-POSS®; PSS-[2-(3,4-Epoxycyclohexyl)ethyl]-Heptacyclopentyl substituted; 1-[2-(3,4-环氧环己基)乙基]-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; 环氧环己基乙基-POSS®; PSS-[2-(3,4-环氧树脂环己基)乙基]-七环戊基取代

Database IDs

• CAS Number: 307496-16-8
• MDL Number: MFCD02093703
• PubChem SID: 162232780
• PubChem CID: 4323661

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 12.5132
• LogD (pH = 7.4): 12.5132
• Log P: 12.5132
• Molar Refractivity: 205.4981 cm^3
• Polarizability: 102.473236 Å^3
• Polar Surface Area: 123.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~300 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C43H76O13Si8

DETAILS

Sigma Aldrich - 517410

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