(1S,2R)-2-[(benzyloxy)methyl]cyclopent-3-en-1-ol

• ChemBase ID: 69360
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: [C@H]1([C@H](C=CC1)COCc1ccccc1)O
• Canonical SMILES: O[C@H]1CC=C[C@@H]1COCc1ccccc1
• InChI: InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2/t12-,13+/m1/s1
• InChIKey: WACMQXMZXZTKIV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-[(benzyloxy)methyl]cyclopent-3-en-1-ol
• IUPAC Traditional name: (1S,2R)-2-[(benzyloxy)methyl]cyclopent-3-en-1-ol
• Synonyms: (1S,2R)-2-(Benzyloxymethyl)-1-hydroxy-3-cyclopentene

Database IDs

• CAS Number: 110567-21-0
• MDL Number: MFCD09263486
• PubChem SID: 162035086
• PubChem CID: 10987367

CALCULATED PROPERTIES

• Acid pKa: 14.763888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8116537
• LogD (pH = 7.4): 1.8116537
• Log P: 1.8116537
• Molar Refractivity: 61.4564 cm^3
• Polarizability: 23.560806 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%