ethyl 4-[(3aR,4aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperazine-1-carboxylate

• ChemBase ID: 203504
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C22H34N2O5/c1-3-27-20(26)24-9-7-23(8-10-24)13-16-15-11-18-21(2,12-17(15)29-19(16)25)5-4-6-22(18)14-28-22/h15-18H,3-14H2,1-2H3/t15-,16?,17-,18-,21-,22?/m1/s1
• InChIKey: VDRCIIMBFOKFJW-MBQOXCRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3aR,4aR,8aR,9aR)-8a-methyl-2-oxo-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(3aR,4aR,8aR,9aR)-8a-methyl-2-oxo-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-3-ylmethyl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164259414
• PubChem CID: 16400772

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.118478864
• LogD (pH = 7.4): 1.6205795
• Log P: 1.8416412
• Molar Refractivity: 106.5272 cm^3
• Polarizability: 42.537457 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds