(1R)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

• ChemBase ID: 200279
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c12cc(c(cc2CCN[C@@H]1Cc1cc(c(cc1)O)O)O)O
• Canonical SMILES: Oc1cc(ccc1O)C[C@H]1NCCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1
• InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
• IUPAC Traditional name: (R)-norlaudanosoline

Database IDs

• PubChem SID: 164256189
• PubChem CID: 440990

CALCULATED PROPERTIES

• Acid pKa: 9.300947
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.59823596
• LogD (pH = 7.4): 0.87644356
• Log P: 1.8392326
• Molar Refractivity: 79.577 cm^3
• Polarizability: 30.35143 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds