2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-[(phenoxymethanethioyl)oxy]oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 161489
• Molecular Formular: C42H37NO8S
• Molecular Mass: 715.81008
• Monoisotopic Mass: 715.22398815
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1COCc1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)OC(=S)Oc1ccccc1
• Canonical SMILES: S=C(O[C@@H]1C(COCc2ccccc2)O[C@H](C([C@H]1OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C42H37NO8S/c44-39-33-23-13-14-24-34(33)40(45)43(39)36-38(47-26-30-17-7-2-8-18-30)37(51-42(52)49-32-21-11-4-12-22-32)35(28-46-25-29-15-5-1-6-16-29)50-41(36)48-27-31-19-9-3-10-20-31/h1-24,35-38,41H,25-28H2/t35?,36?,37-,38-,41-/m1/s1
• InChIKey: ZLDYVNVBKUGYMR-GKSKDINSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-[(phenoxymethanethioyl)oxy]oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-[(phenoxymethanethioyl)oxy]oxan-3-yl]isoindole-1,3-dione
• Synonyms: Benzyl 2-Deoxy-2-phthalimido-3,6-di-O-benzyl-4-O-[phenoxy(thiocarbonyl)]-β-D-glucopyranoside

Database IDs

• PubChem SID: 162255624
• PubChem CID: 57370147

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 9.21418
• LogD (pH = 7.4): 9.21418
• Log P: 9.21418
• Molar Refractivity: 198.5086 cm^3
• Polarizability: 77.781784 Å^3
• Polar Surface Area: 92.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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