(1R,2S,3S,5S)-5-azido-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol

• ChemBase ID: 161073
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@@H]1(C[C@@H]([C@@H]([C@@H]1COCc1ccccc1)O)N=[N+]=[N-])OCc1ccccc1
• Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@@H]([C@H]([C@H]1O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c21-23-22-18-11-19(26-13-16-9-5-2-6-10-16)17(20(18)24)14-25-12-15-7-3-1-4-8-15/h1-10,17-20,24H,11-14H2/t17-,18+,19+,20-/m1/s1
• InChIKey: XJPSKFVIPXVHTA-FUMNGEBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5S)-5-azido-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S,3S,5S)-5-azido-3-(benzyloxy)-2-[(benzyloxy)methyl]cyclopentan-1-ol
• Synonyms: [1S-(1α,2β,3α,5β)]-5-Αzido-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]-cyclopentanol; (1S,2S,3S,5S)-5-Azido-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]cyclopentanol

Database IDs

• CAS Number: 110567-23-2
• PubChem SID: 162255208
• PubChem CID: 71313601

CALCULATED PROPERTIES

• Acid pKa: 13.991258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9741368
• LogD (pH = 7.4): 2.9741366
• Log P: 3.0881824
• Molar Refractivity: 98.6227 cm^3
• Polarizability: 38.17921 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil