(3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 211198
• Molecular Formular: C29H39NO7
• Molecular Mass: 513.62246
• Monoisotopic Mass: 513.27265259
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCC(CC1)(Cc1ccccc1)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)Cc1ccccc1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C27H37NO3.C2H2O4/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20;3-1(4)2(5)6/h3-5,8-9,21-22,24,30H,6-7,10-18H2,1-2H3;(H,3,4)(H,5,6)/t21-,22?,24-,26-;/m1./s1
• InChIKey: QEHNRGPENMEEOS-IZVQNALSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164267108
• PubChem CID: 52994119

CALCULATED PROPERTIES

• Acid pKa: 14.583362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51808727
• LogD (pH = 7.4): 2.0212529
• Log P: 3.797667
• Molar Refractivity: 123.6829 cm^3
• Polarizability: 48.684216 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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