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

• ChemBase ID: 188395
• Molecular Formular: C26H37NO4
• Molecular Mass: 427.57628
• Monoisotopic Mass: 427.27225867
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CNC1C(Cc2occc2)CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCCCC1Cc1ccco1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C26H37NO4/c1-25-9-5-10-26(16-30-26)23(25)13-19-20(24(28)31-22(19)14-25)15-27-21-8-3-2-6-17(21)12-18-7-4-11-29-18/h4,7,11,17,19-23,27H,2-3,5-6,8-10,12-16H2,1H3/t17?,19-,20?,21?,22-,23?,25-,26+/m1/s1
• InChIKey: GXZYBCLGOGIELF-GTXXMOTMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244305
• PubChem CID: 16397069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83285064
• LogD (pH = 7.4): 1.4788333
• Log P: 4.0554357
• Molar Refractivity: 117.2657 cm^3
• Polarizability: 46.97505 Å^3
• Polar Surface Area: 64.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds