3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine

• ChemBase ID: 182324
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: [C@@]12(C(CC(=CC2)CCC=C(C)C)C)COC(OC1)c1cnccc1
• Canonical SMILES: CC(=CCCC1=CC[C@]2(C(C1)C)COC(OC2)c1cccnc1)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)6-4-7-18-9-10-21(17(3)12-18)14-23-20(24-15-21)19-8-5-11-22-13-19/h5-6,8-9,11,13,17,20H,4,7,10,12,14-15H2,1-3H3/t17?,20?,21-
• InChIKey: LKOPHRVEIMMEIW-MKTFBSJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine
• IUPAC Traditional name: 3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine

Database IDs

• PubChem SID: 164238234
• PubChem CID: 2832849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.432206
• LogD (pH = 7.4): 4.4680343
• Log P: 4.468516
• Molar Refractivity: 98.6556 cm^3
• Polarizability: 38.343727 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds