[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 104343
• Molecular Formular: C16H22O7S
• Molecular Mass: 358.40668
• Monoisotopic Mass: 358.10862404
• SMILES: CC1(C)O[C@@H]2[C@H](O[C@@H](OC)[C@@H]2O1)COS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
• InChIKey: IAPMZKRZMYQZSW-KBUPBQIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
• Synonyms: Methyl 2,3-O-Isopropylidene-5-O-tosyl-β-D-ribofuranoside; Methyl 2,3-O-(1-Methylethylidene)-β-D-ribofuranoside 5-(4-Methylbenzenesulfonate); NSC 85192; Methyl 2,3-O-Isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside; Methyl 2,3-O-isopropylidene-5-O-(p-tolylsulfonyl)-β-D-ribofuranoside; METHYL 2,3-O-ISOPROPYLIDENE-5-O-(p-TOLYLSULFONYL)-β-D-RIBOFURANOSIDE

Database IDs

• CAS Number: 4137-56-8
• MDL Number: MFCD00038411
• PubChem SID: 162091067; 24896749
• PubChem CID: 11013769

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6074586
• LogD (pH = 7.4): 2.6074586
• Log P: 2.6074586
• Molar Refractivity: 84.8618 cm^3
• Polarizability: 34.925518 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 83-84°C

Safety Information

• Storage Condition: Refrigerator
• 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% (TLC)

DETAILS

MP Biomedicals - 02155589

Crystalline