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

• ChemBase ID: 187966
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO2/c1-14-7-6-9-21(3)12-19-16(11-18(14)21)17(20(23)24-19)13-22-10-5-4-8-15(22)2/h15-19H,1,4-13H2,2-3H3/t15?,16-,17?,18?,19-,21-/m1/s1
• InChIKey: DLJKJOVMBJSDEP-SCQOROSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243876
• PubChem CID: 16396924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48930112
• LogD (pH = 7.4): 1.6369175
• Log P: 3.9112372
• Molar Refractivity: 96.4563 cm^3
• Polarizability: 38.54617 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds