methyl 3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate

• ChemBase ID: 194141
• Molecular Formular: C22H26O12
• Molecular Mass: 482.43464
• Monoisotopic Mass: 482.14242627
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc(C(=O)OC)ccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)c1cccc(c1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-8-6-7-15(9-16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3/t17-,18-,19+,20-,22-/m1/s1
• InChIKey: AGQYUQJWDJDTHF-OUUKCGNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate
• IUPAC Traditional name: methyl 3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoate

Database IDs

• PubChem SID: 164250051
• PubChem CID: 16398249

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.169591
• LogD (pH = 7.4): 1.169591
• Log P: 1.169591
• Molar Refractivity: 108.8146 cm^3
• Polarizability: 44.55229 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds