[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hexyloxy)phenoxy]oxan-2-yl]methyl acetate hydrate

• ChemBase ID: 185226
• Molecular Formular: C26H38O12
• Molecular Mass: 542.57272
• Monoisotopic Mass: 542.23632666
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1ccc(cc1)OCCCCCC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.O
• Canonical SMILES: CCCCCCOc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C.O
• InChI: InChI=1S/C26H36O11.H2O/c1-6-7-8-9-14-31-20-10-12-21(13-11-20)36-26-25(35-19(5)30)24(34-18(4)29)23(33-17(3)28)22(37-26)15-32-16(2)27;/h10-13,22-26H,6-9,14-15H2,1-5H3;1H2/t22-,23+,24+,25-,26-;/m1./s1
• InChIKey: MRPIWIOLYYABGC-ZJUZNWTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hexyloxy)phenoxy]oxan-2-yl]methyl acetate hydrate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hexyloxy)phenoxy]oxan-2-yl]methyl acetate hydrate

Database IDs

• PubChem SID: 164241136
• PubChem CID: 16396219

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2214792
• LogD (pH = 7.4): 3.2214792
• Log P: 3.2214792
• Molar Refractivity: 126.3281 cm^3
• Polarizability: 51.706406 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds