N-(furan-2-ylmethyl)-N-{[(1S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl}acetamide

• ChemBase ID: 189001
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N(C[C@@H]1C(C=C(C[C@@H]1C)C)C)(C(=O)C)Cc1occc1
• Canonical SMILES: CC1=CC([C@H]([C@H](C1)C)CN(C(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C17H25NO2/c1-12-8-13(2)17(14(3)9-12)11-18(15(4)19)10-16-6-5-7-20-16/h5-8,13-14,17H,9-11H2,1-4H3/t13?,14-,17+/m0/s1
• InChIKey: UYZWGOWZOGYDPO-XLGXCUCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-{[(1S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl}acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-{[(1S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl}acetamide

Database IDs

• PubChem SID: 164244911
• PubChem CID: 16397231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.771544
• LogD (pH = 7.4): 2.7715447
• Log P: 2.7715447
• Molar Refractivity: 81.5036 cm^3
• Polarizability: 31.366812 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds