(3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

• ChemBase ID: 211887
• Molecular Formular: C23H35NO8
• Molecular Mass: 453.5259
• Monoisotopic Mass: 453.23626709
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1C(COC)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC1CCCN1CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C21H33NO4.C2H2O4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2;3-1(4)2(5)6/h14-18H,3-13H2,1-2H3;(H,3,4)(H,5,6)/t14?,15-,16?,17-,18?,20-,21?;/m1./s1
• InChIKey: BJZLTSAVUMCQAS-DQJKRLOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[2-(methoxymethyl)pyrrolidin-1-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

Database IDs

• PubChem SID: 164267797
• PubChem CID: 52994138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1678802
• LogD (pH = 7.4): 0.13834116
• Log P: 2.210117
• Molar Refractivity: 98.0884 cm^3
• Polarizability: 39.451405 Å^3
• Polar Surface Area: 51.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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