(1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate

• ChemBase ID: 201793
• Molecular Formular: C22H30O4
• Molecular Mass: 358.4712
• Monoisotopic Mass: 358.21440944
• SMILES: C1=C([C@H](OC(=O)c2ccc(cc2)O)CC=C(CCCC([C@@H]1O)(C)C)C)C
• Canonical SMILES: CC1=CC[C@@H](OC(=O)c2ccc(cc2)O)C(=C[C@H](C(CCC1)(C)C)O)C
• InChI: InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19-,20-/m1/s1
• InChIKey: JDZBITULCWBIMC-QRVRFADCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate
• IUPAC Traditional name: (1R,2E,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl 4-hydroxybenzoate

Database IDs

• PubChem SID: 164257703
• PubChem CID: 7659271

CALCULATED PROPERTIES

• Acid pKa: 8.492624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.125782
• LogD (pH = 7.4): 5.092717
• Log P: 5.1262207
• Molar Refractivity: 105.1118 cm^3
• Polarizability: 40.540756 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds