3,5,5,9,9,13,13-heptacyclopentyl-7-[(ethenyldimethylsilyl)oxy]tricyclo[9.3.1.13,7]heptasiloxane-1,11-diol

• ChemBase ID: 137410
• Molecular Formular: C39H74O12Si8
• Molecular Mass: 959.68166
• Monoisotopic Mass: 958.33344006
• SMILES: C[Si](C)(C=C)O[Si]12O[Si](O[Si](O1)(O[Si]1(O[Si](O[Si](O1)(O[Si](O2)(C1CCCC1)C1CCCC1)O)(C1CCCC1)C1CCCC1)O)C1CCCC1)(C1CCCC1)C1CCCC1
• Canonical SMILES: C=C[Si](O[Si]12O[Si](O[Si]3(O)O[Si](O[Si](O1)(C1CCCC1)C1CCCC1)(O)O[Si](O3)(C1CCCC1)C1CCCC1)(O[Si](O2)(C1CCCC1)C1CCCC1)C1CCCC1)(C)C
• InChI: InChI=1S/C39H74O12Si8/c1-4-52(2,3)42-59-47-53(33-19-5-6-20-33,34-21-7-8-22-34)43-56(50-59,39-31-17-18-32-39)49-58(41)45-54(35-23-9-10-24-35,36-25-11-12-26-36)44-57(40,51-58)46-55(48-59,37-27-13-14-28-37)38-29-15-16-30-38/h4,33-41H,1,5-32H2,2-3H3
• InChIKey: LOBZRAJXPONROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5,9,9,13,13-heptacyclopentyl-7-[(ethenyldimethylsilyl)oxy]tricyclo[9.3.1.1^3,^7]heptasiloxane-1,11-diol
• IUPAC Traditional name: 3,5,5,9,9,13,13-heptacyclopentyl-7-[(ethenyldimethylsilyl)oxy]tricyclo[9.3.1.1^3,^7]heptasiloxane-1,11-diol
• Synonyms: (Dimethylvinylsilyloxy)heptacyclopentyltricycloheptasiloxanediol; (二甲基乙烯基硅氧基)七环戊基三环庚硅氧烷二醇

Database IDs

• CAS Number: 319910-53-7
• MDL Number: MFCD03094013
• PubChem SID: 162231673; 24878728
• PubChem CID: 16217066

CALCULATED PROPERTIES

• Acid pKa: 6.4074
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 10.957117
• LogD (pH = 7.4): 9.525498
• Log P: 11.0088
• Molar Refractivity: 194.8172 cm^3
• Polarizability: 96.885704 Å^3
• Polar Surface Area: 132.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164-167 °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): C39H74O12Si8