(2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate

• ChemBase ID: 178894
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: C1(C[C@H](C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C
• Canonical SMILES: CC1C[C@@H](OC(=O)c2ccccc2)C([C@@H](O1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C27H24O7/c1-18-17-22(32-24(28)19-11-5-2-6-12-19)23(33-25(29)20-13-7-3-8-14-20)27(31-18)34-26(30)21-15-9-4-10-16-21/h2-16,18,22-23,27H,17H2,1H3/t18?,22-,23?,27-/m0/s1
• InChIKey: RYPRQSQRWYABQL-HPZABPEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate
• IUPAC Traditional name: (2S,4S)-2,3-bis(benzoyloxy)-6-methyloxan-4-yl benzoate
• Synonyms: 1,2,3-Tri-O-benzoyl-4,6-dideoxy-α-L-xylo-hexopyranose; 4,6-Dideoxy-α-L-xylo-hexopyranose Tribenzoate; 1,2,3-Tri-O-benzoyl-4-deoxy-α-L-fucopyranose

Database IDs

• CAS Number: 132867-80-2
• PubChem SID: 164234804
• PubChem CID: 71752676

CALCULATED PROPERTIES

• Molar Refractivity: 122.7486 cm^3
• Polarizability: 48.27879 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.290565
• LogD (pH = 7.4): 6.290565
• Log P: 6.290565

PROPERTIES

Physical Property

• Apperance: White Foam

Safety Information

• Storage Warning: Store in freezer