(1R,2S,8R)-2,9,9-trimethyl-4-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane

• ChemBase ID: 74829
• Molecular Formular: C20H32B2O4
• Molecular Mass: 358.08768
• Monoisotopic Mass: 358.2486703
• SMILES: O1B(B2O[C@@]3(C(O2)C[C@@H]2C([C@H]3C2)(C)C)C)OC2[C@@]1([C@H]1C[C@@H](C2)C1(C)C)C
• Canonical SMILES: C[C@@]12OB(OC1C[C@H]1C[C@@H]2C1(C)C)B1OC2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C20H32B2O4/c1-17(2)11-7-13(17)19(5)15(9-11)23-21(25-19)22-24-16-10-12-8-14(18(12,3)4)20(16,6)26-22/h11-16H,7-10H2,1-6H3/t11-,12+,13-,14+,15?,16?,19-,20-/m0/s1
• InChIKey: VNEZFUGEQURPEN-NZBRFDJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,8R)-2,9,9-trimethyl-4-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane
• IUPAC Traditional name: (1R,2S,8R)-2,9,9-trimethyl-4-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decane
• Synonyms: Bis[(-)-pinanediolato]diboron

Database IDs

• CAS Number: 230299-17-9
• MDL Number: MFCD02683578
• PubChem SID: 162039747
• PubChem CID: 71299268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4798
• LogD (pH = 7.4): 6.4798
• Log P: 6.4798
• Molar Refractivity: 88.9742 cm^3
• Polarizability: 39.93023 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false