(2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase ID: 201198
• Molecular Formular: C25H40O4
• Molecular Mass: 404.5827
• Monoisotopic Mass: 404.29265976
• SMILES: [C@@]1(C2(C(C(C1)CC2)(C)C)C)(C#CC(OOC(CCC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCCC(OOC(C#C[C@@]1(OC(=O)C(=C)C)CC2C(C1(C)CC2)(C)C)(C)C)(C)C
• InChI: InChI=1S/C25H40O4/c1-11-13-21(4,5)28-29-22(6,7)15-16-25(27-20(26)18(2)3)17-19-12-14-24(25,10)23(19,8)9/h19H,2,11-14,17H2,1,3-10H3/t19?,24?,25-/m1/s1
• InChIKey: LTVYYZVESNBABP-GJWKQQKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC Traditional name: (2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

Database IDs

• PubChem SID: 164257108
• PubChem CID: 16399800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0687695
• LogD (pH = 7.4): 7.0687695
• Log P: 7.0687695
• Molar Refractivity: 116.036 cm^3
• Polarizability: 46.12532 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds