(2R,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 305283
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1ccc2c(c1)[C@H]([C@@H]([C@H](C2=O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CC[C@@H]1[C@@H](O)[C@H](O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C15H18O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12,14-15,17-18H,8H2,1-2H3/t12-,14+,15+/m0/s1
• InChIKey: PURPSZILBYSJEM-NWANDNLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: (2R,3R,4R)-3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 3,4-Dihydro-3,4-dihydroxy-2-(3- methyl-2-butenyl)-1(2H)-naphthalenone; 3-Hydroxycatalponol

Database IDs

• CAS Number: 265644-24-4

CALCULATED PROPERTIES

• Acid pKa: 13.042058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8894494
• LogD (pH = 7.4): 1.8894484
• Log P: 1.8894494
• Molar Refractivity: 70.8258 cm^3
• Polarizability: 27.213583 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil