[(2R,3R,4S)-3,4,5-tris(benzoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

• ChemBase ID: 135465
• Molecular Formular: C34H26O9
• Molecular Mass: 578.56484
• Monoisotopic Mass: 578.15768241
• SMILES: c1ccc(cc1)C(=O)OC[C@@H]1[C@H]([C@@H](C(=CO1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1[C@H](OC=C([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C34H26O9/c35-31(23-13-5-1-6-14-23)40-21-27-29(42-33(37)25-17-9-3-10-18-25)30(43-34(38)26-19-11-4-12-20-26)28(22-39-27)41-32(36)24-15-7-2-8-16-24/h1-20,22,27,29-30H,21H2/t27-,29-,30-/m1/s1
• InChIKey: HHNQKUIYTNDYHW-MJLPRTPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S)-3,4,5-tris(benzoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3R,4S)-3,4,5-tris(benzoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
• Synonyms: 1-Deoxy-D-gluco-hex-1-enopyranose tetrabenzoate; 1-脱氧-D-葡萄-己-1-烯桥吡喃糖四苯酸

Database IDs

• CAS Number: 14125-75-8
• PubChem SID: 24857583; 162229739
• PubChem CID: 2728908

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.142713
• LogD (pH = 7.4): 7.142713
• Log P: 7.142713
• Molar Refractivity: 154.9594 cm^3
• Polarizability: 60.215374 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.)
• Optical Rotation: [α]18/D -88°, 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

• Empirical Formula (Hill Notation): C34H26O9