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

• ChemBase ID: 218201
• Molecular Formular: C20H31NO2
• Molecular Mass: 317.46564
• Monoisotopic Mass: 317.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCC1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C20H31NO2/c1-14-7-6-8-20(2)12-18-15(11-17(14)20)16(19(22)23-18)13-21-9-4-3-5-10-21/h15-18H,1,3-13H2,2H3/t15-,16?,17?,18-,20-/m1/s1
• InChIKey: CVMLXNCFHILZJB-MQCWRJJISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274111
• PubChem CID: 16408179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12793453
• LogD (pH = 7.4): 1.4648418
• Log P: 3.494662
• Molar Refractivity: 92.0375 cm^3
• Polarizability: 36.70257 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