methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]oxane-2-carboxylate

• ChemBase ID: 174541
• Molecular Formular: C23H24O12
• Molecular Mass: 492.42946
• Monoisotopic Mass: 492.12677621
• SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc2c(c1)c(cc(=O)o2)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)c(C)cc(=O)o3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H24O12/c1-10-8-17(27)34-16-7-6-14(9-15(10)16)33-23-21(32-13(4)26)19(31-12(3)25)18(30-11(2)24)20(35-23)22(28)29-5/h6-9,18-21,23H,1-5H3/t18-,19-,20+,21+,23+/m0/s1
• InChIKey: HZBVEPRBVYSPPX-IUHILOBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxochromen-6-yl)oxy]oxane-2-carboxylate
• Synonyms: 4-Methyl-2-oxo-2H-1-benzopyran-7-yl α-L-Idopyranosiduronic Acid Methyl Ester, Triacetate; 4-Methylumbelliferyl 2,3,4-Tri-O-acetyl-α-L-idopyranosiduronic Acid, Methyl Ester

Database IDs

• CAS Number: 128095-50-1
• PubChem SID: 164230451
• PubChem CID: 71750704

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3006656
• LogD (pH = 7.4): 1.3006656
• Log P: 1.3006656
• Molar Refractivity: 112.0469 cm^3
• Polarizability: 45.487305 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Foam Solid