(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(1S,2R,6S,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

• ChemBase ID: 137164
• Molecular Formular: C20H32B2O4
• Molecular Mass: 358.08768
• Monoisotopic Mass: 358.2486703
• SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)B1O[C@@H]2[C@H]3C[C@H](C3(C)C)C[C@@]2(O1)C
• Canonical SMILES: C[C@]12OB(O[C@@H]2[C@H]2C[C@@H](C1)C2(C)C)B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
• InChI: InChI=1S/C20H32B2O4/c1-17(2)12-7-13(17)16-19(5,10-12)25-22(24-16)21-23-15-9-11-8-14(18(11,3)4)20(15,6)26-21/h11-16H,7-10H2,1-6H3/t11-,12-,13+,14-,15+,16+,19-,20-/m0/s1
• InChIKey: SLVUWTGMZZDWLN-NGKLCPPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(1S,2R,6S,8S)-6,9,9-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: (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(1S,2R,6S,8S)-6,9,9-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[(1S,2S,3R,5S)-pinanediolato]diboron; Bis[(+)-pinanediolato]diboron; 双[(1S,2S,3R,5S)-蒎烷二醇]二硼酯; 双[(+)-蒎烷二醇]二硼酯

Database IDs

• CAS Number: 230299-17-9
• PubChem SID: 24874603; 162231429
• PubChem CID: 71310028

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

PROPERTIES

Physical Property

• Melting Point: 147-151 °C(lit.)
• Optical Rotation: [α]20/D +66°, c = 6.5 in toluene

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H32B2O4