(1S,2R,4R,7S)-6-bromo-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.02,4]dec-5-ene

• ChemBase ID: 146566
• Molecular Formular: C9H11BrO3
• Molecular Mass: 247.08584
• Monoisotopic Mass: 245.98915621
• SMILES: CC1(O[C@H]2[C@H]3[C@H](O3)C=C([C@H]2O1)Br)C
• Canonical SMILES: BrC1=C[C@H]2O[C@H]2[C@H]2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C9H11BrO3/c1-9(2)12-6-4(10)3-5-7(11-5)8(6)13-9/h3,5-8H,1-2H3/t5-,6-,7-,8-/m1/s1
• InChIKey: IJFOOAYHPAECGI-WCTZXXKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R,7S)-6-bromo-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.0^2,^4]dec-5-ene
• IUPAC Traditional name: (1S,2R,4R,7S)-6-bromo-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.0^2,^4]dec-5-ene
• Synonyms: [3aS-(3aα,5aβ,6aβ,6bα)]-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole; [3aS-(3aα,5aβ,6aβ,6bα)]-4-溴-3a,5a,6a,6b-四氢-2,2-二甲基环氧乙烷并[e]-1,3-苯并二茂

Database IDs

• CAS Number: 130669-74-8
• MDL Number: MFCD01863542
• PubChem SID: 162240760; 24872609
• PubChem CID: 11118368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2714752
• LogD (pH = 7.4): 1.2714752
• Log P: 1.2714752
• Molar Refractivity: 50.3997 cm^3
• Polarizability: 19.883442 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)
• Optical Rotation: [α]25/D +106°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11BrO3

DETAILS

Sigma Aldrich - 490857

Packaging
500 mg in glass bottle