methyl 3-{heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl}propanoate

• ChemBase ID: 137134
• Molecular Formular: C39H70O14Si8
• Molecular Mass: 987.6487
• Monoisotopic Mass: 986.29196918
• SMILES: COC(=O)CC[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)C1CCCC1
• Canonical SMILES: COC(=O)CC[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
• InChI: InChI=1S/C39H70O14Si8/c1-41-39(40)30-31-54-42-55(32-16-2-3-17-32)45-58(35-22-8-9-23-35)47-56(43-54,33-18-4-5-19-33)49-60(37-26-12-13-27-37)50-57(44-54,34-20-6-7-21-34)48-59(46-55,36-24-10-11-25-36)52-61(51-58,53-60)38-28-14-15-29-38/h32-38H,2-31H2,1H3
• InChIKey: YEYXLEINTUHSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}propanoate
• IUPAC Traditional name: methyl 3-{heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl}propanoate
• Synonyms: Methyl 3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane-1-propionate; Methyl propionate-POSS®; PSS-(1-(Methyl propionate))-Heptacyclopentyl substituted

Database IDs

• CAS Number: 308103-64-2
• MDL Number: MFCD01321342
• PubChem SID: 162231399; 24871399
• PubChem CID: 5166797

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 11.3284
• LogD (pH = 7.4): 11.3284
• Log P: 11.3284
• Molar Refractivity: 191.1073 cm^3
• Polarizability: 96.72047 Å^3
• Polar Surface Area: 137.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °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): C39H70O14Si8

DETAILS

Sigma Aldrich - 477664

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