2-[3-(methoxymethoxy)-4-[2-(methoxymethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 296807
• Molecular Formular: C36H44B2O8
• Molecular Mass: 626.35176
• Monoisotopic Mass: 626.32222917
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2ccccc2c(c1OCOC)c1c2ccccc2cc(c1OCOC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COCOc1c(cc2c(c1c1c(OCOC)c(cc3c1cccc3)B1OC(C(O1)(C)C)(C)C)cccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C36H44B2O8/c1-33(2)34(3,4)44-37(43-33)27-19-23-15-11-13-17-25(23)29(31(27)41-21-39-9)30-26-18-14-12-16-24(26)20-28(32(30)42-22-40-10)38-45-35(5,6)36(7,8)46-38/h11-20H,21-22H2,1-10H3
• InChIKey: WHKQTTJXRFHDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methoxymethoxy)-4-[2-(methoxymethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-(methoxymethoxy)-4-[2-(methoxymethoxy)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (S)-2,2'Bis(methoxymethoxy)-3,3'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,1'-binaphthyl; (S)-(-)-2,2'-Bis(methoxymethoxy)-1,1'-binaphthyl-3,3'-diboronic acid pinacol ester; (R)-(+)-2,2'-Bis(methoxymethoxy)-1,1'-binaphthyl-3,3'-diboronic acid pinacol ester; (S)-(-)-2,2'-双(甲氧甲氧基)-1,1'-联萘基-3,3'-二硼酸频哪酯; (R)-(+)-2,2'-双(甲氧基甲氧基)-1,1'-联萘-3,3'-二硼酸频哪醇酯

Database IDs

• CAS Number: 260442-17-9; 260441-99-4
• MDL Number: MFCD16294496
• PubChem SID: 180682338
• PubChem CID: 73995129

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 9.343
• LogD (pH = 7.4): 9.343
• Log P: 9.343
• Molar Refractivity: 168.0372 cm^3
• Polarizability: 73.81598 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-195°C
• Optical Rotation: -21.3 (c=1 in DCM)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%