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

• ChemBase ID: 183579
• Molecular Formular: C20H26O11
• Molecular Mass: 442.41384
• Monoisotopic Mass: 442.14751165
• SMILES: [C@H]1([C@H]([C@H]([C@H](O[C@H]1Oc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C.O
• InChI: InChI=1S/C20H24O10.H2O/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15;/h5-9,16-20H,10H2,1-4H3;1H2/t16-,17+,18+,19-,20-;/m1./s1
• InChIKey: PSXLSZUMVQBEJR-BUJKUNLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239489
• PubChem CID: 16395740

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1661141
• LogD (pH = 7.4): 1.1661141
• Log P: 1.1661141
• Molar Refractivity: 96.7893 cm^3
• Polarizability: 40.035408 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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