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

• ChemBase ID: 188244
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCN(CC)CC
• Canonical SMILES: CCN(CCNCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CC
• InChI: InChI=1S/C21H36N2O2/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24/h12,15-17,19,22H,5-11,13-14H2,1-4H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: IXWZZPQLSGSFEA-BTLTWMERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244154
• PubChem CID: 16397016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8567646
• LogD (pH = 7.4): 0.50851506
• Log P: 2.9355748
• Molar Refractivity: 103.1896 cm^3
• Polarizability: 40.80403 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds