4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol

• ChemBase ID: 185582
• Molecular Formular: C19H26O4
• Molecular Mass: 318.40734
• Monoisotopic Mass: 318.18310931
• SMILES: [C@@]12(C([C@@H](C(=CC1C)C)C(OC2)c1cc(c(cc1)O)OC)C)CO
• Canonical SMILES: OC[C@@]12COC([C@@H](C2C)C(=CC1C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H26O4/c1-11-7-12(2)19(9-20)10-23-18(17(11)13(19)3)14-5-6-15(21)16(8-14)22-4/h5-8,12-13,17-18,20-21H,9-10H2,1-4H3/t12?,13?,17?,18?,19-/m1/s1
• InChIKey: JVGXICUTXHMMNN-VVAPOTMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1R,5R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methoxyphenol

Database IDs

• PubChem SID: 164241492
• PubChem CID: 16396343

CALCULATED PROPERTIES

• Acid pKa: 9.910524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5613983
• LogD (pH = 7.4): 2.5600855
• Log P: 2.5614152
• Molar Refractivity: 90.292 cm^3
• Polarizability: 35.15625 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds