(3aR,5R,8aR,9aR)-3-(azepan-1-ylmethyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 187999
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H33NO3/c1-20-7-6-8-21(14-24-21)18(20)11-15-16(19(23)25-17(15)12-20)13-22-9-4-2-3-5-10-22/h15-18H,2-14H2,1H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: ZSUPEDHHNCWLCU-VBSSSLMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-3-(azepan-1-ylmethyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-(azepan-1-ylmethyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164243909
• PubChem CID: 16396937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36135852
• LogD (pH = 7.4): 0.641767
• Log P: 3.086463
• Molar Refractivity: 96.5767 cm^3
• Polarizability: 38.74728 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds