methyl (2R,3R,4S)-3,4-bis(acetyloxy)-2-[(1R,2S)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate

• ChemBase ID: 174146
• Molecular Formular: C20H26O13
• Molecular Mass: 474.41264
• Monoisotopic Mass: 474.13734089
• SMILES: [C@@H]1([C@@H]([C@@H](C=C(O1)C(=O)OC)OC(=O)C)OC(=O)C)[C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)C1=C[C@@H](OC(=O)C)[C@H]([C@@H](O1)[C@@H]([C@@H](OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H26O13/c1-9(21)28-8-16(30-11(3)23)18(32-13(5)25)19-17(31-12(4)24)14(29-10(2)22)7-15(33-19)20(26)27-6/h7,14,16-19H,8H2,1-6H3/t14-,16-,17+,18+,19+/m0/s1
• InChIKey: PSLDDVLWELZUJX-UKNAQKAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3R,4S)-3,4-bis(acetyloxy)-2-[(1R,2S)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
• IUPAC Traditional name: methyl (4S,5R,6R)-4,5-bis(acetyloxy)-6-[(1R,2S)-1,2,3-tris(acetyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylate
• Synonyms: 2,6-Anhydro-3-deoxy-D-glycero-D-galacto-Non-2-enonic Acid Methyl Ester Pentaacetate; Methyl 4,5,7,8,9-Penta-O-acetyl-2,6-anhydro-3-deoxy-D-glycero-D-galacto-non-2-enonate

Database IDs

• CAS Number: 136737-07-0
• PubChem SID: 164230056
• PubChem CID: 71750534

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.8152624
• LogD (pH = 7.4): -0.8152624
• Log P: -0.8152624
• Molar Refractivity: 103.536 cm^3
• Polarizability: 42.34047 Å^3
• Polar Surface Area: 167.03 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Oil