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

• ChemBase ID: 71335
• Molecular Formular: C14H25BO2
• Molecular Mass: 236.1581
• Monoisotopic Mass: 236.19476044
• SMILES: [C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CC(C)C)(C)C)C
• Canonical SMILES: CC(CB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)C
• InChI: InChI=1S/C14H25BO2/c1-9(2)8-15-16-12-7-10-6-11(13(10,3)4)14(12,5)17-15/h9-12H,6-8H2,1-5H3/t10?,11?,12-,14+/m1/s1
• InChIKey: QGWQMLAZUPRXGK-YZVRNYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane
• IUPAC Traditional name: (1S,2S,6R,8S)-1,8-dihydrogenio-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane; (1S,2S,6R,8S)-2,9,9-trimethyl-4-(2-methylpropyl)-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane
• Synonyms: 2-Methylpropaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester

Database IDs

• CAS Number: 84110-34-9
• MDL Number: MFCD09837626
• PubChem SID: 162036925
• PubChem CID: 12842239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3174
• LogD (pH = 7.4): 4.3174
• Log P: 4.3174
• Molar Refractivity: 64.017 cm^3
• Polarizability: 27.702463 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT