(3aR,5R,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188552
• Molecular Formular: C24H33NO4
• Molecular Mass: 399.52312
• Monoisotopic Mass: 399.24095854
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C([C@]3(OC3)CCC1)C2)C)CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C24H33NO4/c1-23-9-3-10-24(15-28-24)21(23)12-18-19(22(26)29-20(18)13-23)14-25-11-8-16-4-6-17(27-2)7-5-16/h4-7,18-21,25H,3,8-15H2,1-2H3/t18-,19?,20-,21?,23-,24+/m1/s1
• InChIKey: SBUJQWNPHRABOX-YGCXETNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-({[2-(4-methoxyphenyl)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164244462
• PubChem CID: 16397129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07007387
• LogD (pH = 7.4): 1.0332814
• Log P: 3.2639432
• Molar Refractivity: 110.3698 cm^3
• Polarizability: 44.143803 Å^3
• Polar Surface Area: 60.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds