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

• ChemBase ID: 182049
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: [C@@]1(C2(C(C(C1)CC2)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCC(OOC(C#C[C@@]1(OC(=O)C(=C)C)CC2C(C1(C)CC2)(C)C)(C)C)(C)C
• InChI: InChI=1S/C24H38O4/c1-11-20(4,5)27-28-21(6,7)14-15-24(26-19(25)17(2)3)16-18-12-13-23(24,10)22(18,8)9/h18H,2,11-13,16H2,1,3-10H3/t18?,23?,24-/m1/s1
• InChIKey: LSQKTLIPGPORGO-FXLJNVFASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237959
• PubChem CID: 16395345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.624201
• LogD (pH = 7.4): 6.624201
• Log P: 6.624201
• Molar Refractivity: 111.435 cm^3
• Polarizability: 44.283333 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds