oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 203351
• Molecular Formular: C24H36N2O8
• Molecular Mass: 480.55124
• Monoisotopic Mass: 480.24716612
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(=O)OCC)CC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H34N2O4.C2H2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25;3-1(4)2(5)6/h12,15-17,19H,4-11,13-14H2,1-3H3;(H,3,4)(H,5,6)/t15-,16+,17?,19+,22+;/m0./s1
• InChIKey: YLGARUGTRDDFSN-QULHUQITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: oxalic acid ethyl 4-{[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164259261
• PubChem CID: 52993937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8927386
• LogD (pH = 7.4): 2.4067852
• Log P: 2.6364753
• Molar Refractivity: 107.6615 cm^3
• Polarizability: 42.29695 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds