(4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

• ChemBase ID: 184223
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C1(C(=O)O[C@@H]2C1[C@@H](C=C(CCC=C(C2)C)C)O)CN1CCCCC1
• Canonical SMILES: CC1=CCCC(=C[C@H](C2[C@H](C1)OC(=O)C2CN1CCCCC1)O)C
• InChI: InChI=1S/C20H31NO3/c1-14-7-6-8-15(2)12-18-19(17(22)11-14)16(20(23)24-18)13-21-9-4-3-5-10-21/h8,11,16-19,22H,3-7,9-10,12-13H2,1-2H3/b14-11+,15-8-/t16?,17-,18+,19?/m1/s1
• InChIKey: PBRLWNMMGXHHMD-HGBMHYRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one
• IUPAC Traditional name: (4R,11aS)-4-hydroxy-6,10-dimethyl-3-(piperidin-1-ylmethyl)-3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one

Database IDs

• PubChem SID: 164240133
• PubChem CID: 16395917

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9062881
• Log P: 2.6076918
• Molar Refractivity: 97.3572 cm^3
• Polarizability: 37.806057 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.459697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63912195

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds