(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 192443
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCCCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C22H36N2O2/c1-16-7-6-8-22(2)14-20-17(13-19(16)22)18(21(25)26-20)15-23-9-12-24-10-4-3-5-11-24/h13,16-18,20,23H,3-12,14-15H2,1-2H3/t16-,17+,18?,20+,22+/m0/s1
• InChIKey: VWNJIPQRTGDQTP-LUSYZNBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[2-(piperidin-1-yl)ethyl]amino}methyl)-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164248353
• PubChem CID: 16397846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.344896
• LogD (pH = 7.4): 0.8105626
• Log P: 3.072325
• Molar Refractivity: 105.8344 cm^3
• Polarizability: 41.915203 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds