(3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol

• ChemBase ID: 149764
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: CC1(O[C@@H]2C=C[C@H]([C@H]([C@@H]2O1)O)O)C
• Canonical SMILES: O[C@@H]1C=C[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C
• InChI: InChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(10)7(11)8(6)13-9/h3-8,10-11H,1-2H3/t5-,6-,7-,8-/m1/s1
• InChIKey: VCIXQRISGLSULF-WCTZXXKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
• IUPAC Traditional name: (3aS,4R,5R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
• Synonyms: [3aS-(3aα,4α,5α,7aα)]-3a,4,5,7a-Tetrahydro-2,2-dimethyl-1,3-benzodioxole-4,5-diol; [3aS-(3aα,4α,5α,7aα)]-3a,4,5,7a-四氢-2,2-二甲基-1,3-苯并间二氧杂环戊烯-4,5-二醇

Database IDs

• CAS Number: 130669-76-0
• MDL Number: MFCD01863541
• PubChem SID: 162243926; 24872555
• PubChem CID: 10679109

CALCULATED PROPERTIES

• Acid pKa: 12.983291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2916995
• LogD (pH = 7.4): -0.2917006
• Log P: -0.29169947
• Molar Refractivity: 46.3756 cm^3
• Polarizability: 18.301285 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.)
• Optical Rotation: [α]20/D -158°, c = 1 in chloroform

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): C9H14O4

DETAILS

Sigma Aldrich - 490385

Packaging
500 mg in glass bottle