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

• ChemBase ID: 212701
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H36N2O5/c1-26-5-2-6-27(16-33-27)24(26)12-19-20(25(30)34-23(19)13-26)15-29-9-7-28(8-10-29)14-18-3-4-21-22(11-18)32-17-31-21/h3-4,11,19-20,23-24H,2,5-10,12-17H2,1H3/t19-,20?,23-,24?,26-,27?/m1/s1
• InChIKey: HKCGPXDYAIWCMR-GBBULQOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268611
• PubChem CID: 16404608

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.19433405
• LogD (pH = 7.4): 1.9596242
• Log P: 2.9863544
• Molar Refractivity: 126.2633 cm^3
• Polarizability: 50.498383 Å^3
• Polar Surface Area: 63.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds