3,3,5,9,11,11,14,14,16-nonamethyl-2,6,8,12,13,17-hexaoxa-1,7-diborabicyclo[5.5.5]heptadecane

• ChemBase ID: 110719
• Molecular Formular: C18H36B2O6
• Molecular Mass: 370.09684
• Monoisotopic Mass: 370.26979967
• SMILES: CC1CC(C)(C)OB2OC(C)(C)CC(C)OB(O1)OC(C)CC(C)(C)O2
• Canonical SMILES: CC1OB2OC(C)CC(OB(OC(C1)(C)C)OC(CC(O2)C)(C)C)(C)C
• InChI: InChI=1S/C18H36B2O6/c1-13-10-16(4,5)24-20-25-17(6,7)11-14(2)22-19(21-13)23-15(3)12-18(8,9)26-20/h13-15H,10-12H2,1-9H3
• InChIKey: UUVVUWQAXGGSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,9,11,11,14,14,16-nonamethyl-2,6,8,12,13,17-hexaoxa-1,7-diborabicyclo[5.5.5]heptadecane
• IUPAC Traditional name: 3,3,5,9,11,11,14,14,16-nonamethyl-2,6,8,12,13,17-hexaoxa-1,7-diborabicyclo[5.5.5]heptadecane
• Synonyms: 2-METHYL-2,4-PENTANEDIOL DIBORATE

Database IDs

• PubChem SID: 162106430
• PubChem CID: 44135871

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.6863
• LogD (pH = 7.4): 5.6863
• Log P: 5.6863
• Molar Refractivity: 91.398 cm^3
• Polarizability: 40.554752 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216038

MP Biomedicals Rare Chemical collection