rel-(2R,3S)-5-[(oxiran-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol

• ChemBase ID: 798151
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1cc2c(c(c1)OCC1OC1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1Cc2cccc(c2C[C@H]1O)OCC1CO1
• InChI: InChI=1S/C13H16O4/c14-11-4-8-2-1-3-13(10(8)5-12(11)15)17-7-9-6-16-9/h1-3,9,11-12,14-15H,4-7H2/t9?,11-,12+/m0/s1
• InChIKey: OAFYUCDEFSNRJA-CLGJWYQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(2R,3S)-5-[(oxiran-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
• IUPAC Traditional name: rel-(2R,3S)-5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
• Synonyms: cis-1,2,3,4-tetrahydro-5-(oxiranylmethoxy)-2,3-Naphthalenediol

Database IDs

• CAS Number: 35697-15-5

CALCULATED PROPERTIES

• Acid pKa: 13.750585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6474732
• LogD (pH = 7.4): 0.64747304
• Log P: 0.6474732
• Molar Refractivity: 61.7791 cm^3
• Polarizability: 24.24065 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%