(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 198184
• Molecular Formular: C23H31NO2
• Molecular Mass: 353.49774
• Monoisotopic Mass: 353.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN[C@H](c1ccccc1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H](c1ccccc1)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C23H31NO2/c1-15-8-7-11-23(3)13-21-18(12-20(15)23)19(22(25)26-21)14-24-16(2)17-9-5-4-6-10-17/h4-6,9-10,12,15-16,18-19,21,24H,7-8,11,13-14H2,1-3H3/t15-,16-,18+,19?,21+,23+/m0/s1
• InChIKey: JFWJNPMZQASWPB-QLAHXDOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({[(1S)-1-phenylethyl]amino}methyl)-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164254094
• PubChem CID: 16399121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.191917
• LogD (pH = 7.4): 2.3813248
• Log P: 4.3443627
• Molar Refractivity: 104.7047 cm^3
• Polarizability: 41.51532 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds