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

• ChemBase ID: 196438
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C21H34N2O4/c1-20-3-2-4-21(14-26-21)18(20)11-15-16(19(25)27-17(15)12-20)13-23-7-5-22(6-8-23)9-10-24/h15-18,24H,2-14H2,1H3/t15-,16?,17-,18?,20-,21+/m1/s1
• InChIKey: WFHXKDWGIYEKCH-VBSSSLMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252348
• PubChem CID: 16398781

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8912821
• LogD (pH = 7.4): -0.13211069
• Log P: 0.94854575
• Molar Refractivity: 102.1761 cm^3
• Polarizability: 40.90893 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds