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

• ChemBase ID: 211873
• Molecular Formular: C24H36N2O8
• Molecular Mass: 480.55124
• Monoisotopic Mass: 480.24716612
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C3(OC3)CCC1)C2)C)CNCCCN1C(=O)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@H]2[C@@H](C1CNCCCN1CCCC1=O)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C22H34N2O4.C2H2O4/c1-21-6-3-7-22(14-27-22)18(21)11-15-16(20(26)28-17(15)12-21)13-23-8-4-10-24-9-2-5-19(24)25;3-1(4)2(5)6/h15-18,23H,2-14H2,1H3;(H,3,4)(H,5,6)/t15-,16?,17-,18?,21-,22?;/m1./s1
• InChIKey: GFWDYNNKASAXMQ-PASNLLQRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267783
• PubChem CID: 44667694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2659006
• LogD (pH = 7.4): -1.4163042
• Log P: 0.9409818
• Molar Refractivity: 104.59 cm^3
• Polarizability: 41.819477 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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