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

• ChemBase ID: 141517
• Molecular Formular: C12H19BO2
• Molecular Mass: 206.08906
• Monoisotopic Mass: 206.14781025
• SMILES: B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C=C
• Canonical SMILES: C=CB1O[C@@H]2[C@@](O1)(C)[C@@H]1C[C@H](C2)C1(C)C
• InChI: InChI=1S/C12H19BO2/c1-5-13-14-10-7-8-6-9(11(8,2)3)12(10,4)15-13/h5,8-10H,1,6-7H2,2-4H3/t8-,9-,10+,12-/m1/s1
• InChIKey: POAOFRAFKLHZGL-MWGHHZFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,8R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,8R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^2,^6]decane
• Synonyms: (+)-Vinylboronic acid pinanediol ester; (+)-乙烯基硼酸蒎烷二醇酯

Database IDs

• MDL Number: MFCD10567013
• PubChem SID: 162235751
• PubChem CID: 12842233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.771
• LogD (pH = 7.4): 3.771
• Log P: 3.771
• Molar Refractivity: 53.9694 cm^3
• Polarizability: 23.775621 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.002 g/mL at 25 °C
• Refractive Index: n20/D 1.479
• Optical Rotation: [α]20/D +30.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H19BO2

DETAILS

Sigma Aldrich - 691615

Packaging
1, 5 g in glass bottle