(3aR,8aR,9aR)-8a-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 211891
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C/C=C/c1ccccc1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C28H38N2O3/c1-27-10-6-11-28(20-32-28)25(27)17-22-23(26(31)33-24(22)18-27)19-30-15-13-29(14-16-30)12-5-9-21-7-3-2-4-8-21/h2-5,7-9,22-25H,6,10-20H2,1H3/b9-5+/t22-,23?,24-,25?,27-,28?/m1/s1
• InChIKey: ROHRUTAYOFATLK-UWONLHGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164267801
• PubChem CID: 16404134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0873674
• LogD (pH = 7.4): 2.8371406
• Log P: 3.9730365
• Molar Refractivity: 130.815 cm^3
• Polarizability: 51.547707 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds