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

• ChemBase ID: 184249
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H29NO2/c1-15-7-6-10-22(2)12-20-17(11-19(15)22)18(21(24)25-20)14-23-13-16-8-4-3-5-9-16/h3-5,8-9,17-20,23H,1,6-7,10-14H2,2H3/t17-,18?,19?,20-,22-/m1/s1
• InChIKey: MJVYKYYKLLTUEQ-PGISDNGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240159
• PubChem CID: 45490431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8538328
• LogD (pH = 7.4): 2.1172402
• Log P: 3.985721
• Molar Refractivity: 99.2134 cm^3
• Polarizability: 39.670734 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds