(3aR,8aR,9aR)-3-[(2-ethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 188278
• Molecular Formular: C22H35NO2
• Molecular Mass: 345.5188
• Monoisotopic Mass: 345.26677937
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H35NO2/c1-4-16-9-5-6-11-23(16)14-18-17-12-19-15(2)8-7-10-22(19,3)13-20(17)25-21(18)24/h16-20H,2,4-14H2,1,3H3/t16?,17-,18?,19?,20-,22-/m1/s1
• InChIKey: BYMRGAVEJANVRN-CIVSPUEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(2-ethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(2-ethylpiperidin-1-yl)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244188
• PubChem CID: 16397031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97280884
• LogD (pH = 7.4): 1.8735641
• Log P: 4.4337597
• Molar Refractivity: 100.9803 cm^3
• Polarizability: 40.390057 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds