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

• ChemBase ID: 213459
• Molecular Formular: C25H37NO9
• Molecular Mass: 495.56258
• Monoisotopic Mass: 495.24683177
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC(C(=O)OCC)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)C1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C23H35NO5.C2H2O4/c1-3-27-20(25)15-6-4-9-24(12-15)13-17-16-10-19-22(2,11-18(16)29-21(17)26)7-5-8-23(19)14-28-23;3-1(4)2(5)6/h15-19H,3-14H2,1-2H3;(H,3,4)(H,5,6)/t15?,16-,17?,18-,19?,22-,23?;/m1./s1
• InChIKey: JQEHWQMTORIGTA-JWJJVJIISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269369
• PubChem CID: 44668129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.67456067
• LogD (pH = 7.4): 0.9217192
• Log P: 2.5232482
• Molar Refractivity: 107.5793 cm^3
• Polarizability: 43.222637 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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