heptacyclohexyltricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol

• ChemBase ID: 146244
• Molecular Formular: C42H80O12Si7
• Molecular Mass: 973.6759
• Monoisotopic Mass: 972.40346372
• SMILES: C1CCC(CC1)[Si]1(O[Si]2(O[Si](O[Si]3(O[Si](O[Si](O1)(O[Si](O2)(O3)C1CCCCC1)C1CCCCC1)(C1CCCCC1)O)C1CCCCC1)(C1CCCCC1)O)C1CCCCC1)O
• Canonical SMILES: O[Si]1(O[Si]2(O[Si]3(O[Si](O1)(O[Si](O)(O[Si](O3)(O[Si](O2)(O)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C42H80O12Si7/c43-55(36-22-8-1-9-23-36)46-58(39-28-14-4-15-29-39)48-56(44,37-24-10-2-11-25-37)50-60(41-32-18-6-19-33-41)51-57(45,38-26-12-3-13-27-38)49-59(47-55,40-30-16-5-17-31-40)53-61(52-58,54-60)42-34-20-7-21-35-42/h36-45H,1-35H2
• InChIKey: GAUUYVMFTLBDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacyclohexyltricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7,14-triol
• IUPAC Traditional name: heptacyclohexyltricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7,14-triol
• Synonyms: 1,3,5,7,9,11,14-Heptacyclohexyltricyclo[7.3.3.15,11]heptasiloxane-3,7,14-triol; 1,3,5,7,9,11,14-七环己基并三环[7.3.3.15,11]七硅氧烷-3,7,14-三醇

Database IDs

• CAS Number: 47904-22-3
• PubChem SID: 24871401; 162240443
• PubChem CID: 4549737

CALCULATED PROPERTIES

• Acid pKa: 7.7446504
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 11.896744
• LogD (pH = 7.4): 11.717339
• Log P: 11.8992
• Molar Refractivity: 205.9553 cm^3
• Polarizability: 99.61136 Å^3
• Polar Surface Area: 143.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109 °C(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): C42H80O12Si7

DETAILS

Sigma Aldrich - 477672

Packaging
1 g in glass bottle