[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(benzoyloxy)oxan-2-yl]methyl benzoate

• ChemBase ID: 148043
• Molecular Formular: C41H32O11
• Molecular Mass: 700.68618
• Monoisotopic Mass: 700.19446184
• SMILES: c1ccc(cc1)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41-/m1/s1
• InChIKey: JJNMLNFZFGSWQR-MJSUJZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(benzoyloxy)oxan-2-yl]methyl benzoate; (2R,3R,4S,5R,6R)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(benzoyloxy)oxan-2-yl]methyl benzoate; (2R,3R,4S,5R,6R)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate
• Synonyms: α-D-Glucopyranose pentabenzoate; (2R,3R,4S,5R,6R)-6-((Benzoyloxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrabenzoate; α-D-五苯甲酸酰葡萄糖

Database IDs

• CAS Number: 22415-91-4
• MDL Number: MFCD00010695
• PubChem SID: 162242222; 24857584
• PubChem CID: 10930521

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.54396
• LogD (pH = 7.4): 9.54396
• Log P: 9.54396
• Molar Refractivity: 185.0334 cm^3
• Polarizability: 72.64134 Å^3
• Polar Surface Area: 140.73 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-188 °C(lit.)
• Optical Rotation: [α]20/D +127°, 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: 95+%
• Empirical Formula (Hill Notation): C41H32O11

DETAILS

Sigma Aldrich - 292419

Packaging
1, 5 g in glass bottle