(3aR,5R,8aR,9aR)-8a-methyl-3-({[(1S)-1-phenylethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 187969
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)NCC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C23H31NO3/c1-15(16-7-4-3-5-8-16)24-13-18-17-11-20-22(2,12-19(17)27-21(18)25)9-6-10-23(20)14-26-23/h3-5,7-8,15,17-20,24H,6,9-14H2,1-2H3/t15-,17+,18?,19+,20?,22+,23-/m0/s1
• InChIKey: JQPOKDQOUBIXDQ-ZRRHGEJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-({[(1S)-1-phenylethyl]amino}methyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-8a-methyl-3-({[(1S)-1-phenylethyl]amino}methyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164243879
• PubChem CID: 16396925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40206507
• LogD (pH = 7.4): 1.6109835
• Log P: 3.5495284
• Molar Refractivity: 103.5704 cm^3
• Polarizability: 41.70048 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds