4,5-bis(propan-2-yl) (4S,5S)-2-[(4S,5S)-4,5-bis[(propan-2-yloxy)carbonyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate

• ChemBase ID: 136736
• Molecular Formular: C20H32B2O12
• Molecular Mass: 486.08288
• Monoisotopic Mass: 486.20798726
• SMILES: B1(O[C@@H]([C@H](O1)C(=O)OC(C)C)C(=O)OC(C)C)B1O[C@@H]([C@H](O1)C(=O)OC(C)C)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)[C@H]1OB(O[C@@H]1C(=O)OC(C)C)B1O[C@@H]([C@H](O1)C(=O)OC(C)C)C(=O)OC(C)C)C
• InChI: InChI=1S/C20H32B2O12/c1-9(2)27-17(23)13-14(18(24)28-10(3)4)32-21(31-13)22-33-15(19(25)29-11(5)6)16(34-22)20(26)30-12(7)8/h9-16H,1-8H3/t13-,14-,15-,16-/m0/s1
• InChIKey: GDBJZTBFVNVAPH-VGWMRTNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(propan-2-yl) (4S,5S)-2-[(4S,5S)-4,5-bis[(propan-2-yloxy)carbonyl]-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diisopropyl (4S,5S)-2-[(4S,5S)-4,5-bis(isopropoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
• Synonyms: Bis(diisopropyl-D-tartrate glycolato)diboron; 双(二异丙基-D-酒石酸二乙酯)二硼酸酯

Database IDs

• CAS Number: 480438-21-9
• MDL Number: MFCD03427014
• PubChem SID: 162231006; 24874607
• PubChem CID: 16213843

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.7076
• LogD (pH = 7.4): 4.7076
• Log P: 4.7076
• Molar Refractivity: 103.3152 cm^3
• Polarizability: 46.16368 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-83 °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): C20H32B2O12