2-[(6R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 161484
• Molecular Formular: C35H31NO7
• Molecular Mass: 577.62314
• Monoisotopic Mass: 577.21005234
• SMILES: [C@H]1(C([C@@H](OC2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• Canonical SMILES: O=C1N(C2[C@H](OCc3ccccc3)OC3[C@H]([C@@H]2OCc2ccccc2)OC(OC3)c2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C35H31NO7/c37-32-26-18-10-11-19-27(26)33(38)36(32)29-31(39-20-23-12-4-1-5-13-23)30-28(22-41-34(43-30)25-16-8-3-9-17-25)42-35(29)40-21-24-14-6-2-7-15-24/h1-19,28-31,34-35H,20-22H2/t28?,29?,30-,31-,34?,35-/m1/s1
• InChIKey: MOIKJQYGONYODK-YLZCYADISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(6R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• Synonyms: Phenylmethyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-O-(phenylmethyl)-4,6-O-(phenylmethylene)-β-D-glucopyranoside; Benzyl 2-Deoxy-2-phthalimido-4,6-O-benzylidene-3-O-benzyl-β-D-glucopyranoside

Database IDs

• CAS Number: 80035-34-3
• PubChem SID: 162255619
• PubChem CID: 46783555

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.4034157
• LogD (pH = 7.4): 6.4034157
• Log P: 6.4034157
• Molar Refractivity: 157.4848 cm^3
• Polarizability: 61.47733 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Foam