N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 189878
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)Cc1cc(c(c(c1)OC)OC)OC)/C)(C)C
• Canonical SMILES: COc1cc(CC(=O)N/C(=C/2\C(=O)C[C@@H]3[C@H]2C3(C)C)/C)cc(c1OC)OC
• InChI: InChI=1S/C21H27NO5/c1-11(18-14(23)10-13-19(18)21(13,2)3)22-17(24)9-12-7-15(25-4)20(27-6)16(8-12)26-5/h7-8,13,19H,9-10H2,1-6H3,(H,22,24)/b18-11+/t13-,19-/m1/s1
• InChIKey: SDIFUWDNVVAWBF-RNRVPZRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-2-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164245788
• PubChem CID: 7078999

CALCULATED PROPERTIES

• Acid pKa: 13.731256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7726617
• LogD (pH = 7.4): 1.7726616
• Log P: 1.7726617
• Molar Refractivity: 102.7516 cm^3
• Polarizability: 39.580193 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds