[(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 189469
• Molecular Formular: C25H31BrN2O4
• Molecular Mass: 503.42864
• Monoisotopic Mass: 502.14671948
• SMILES: c1(c(cn(n1)CC)Br)C(=O)OC[C@@]12C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)c1nn(cc1Br)CC
• InChI: InChI=1S/C25H31BrN2O4/c1-6-28-12-20(26)22(27-28)24(29)32-14-25-13-31-23(18-7-9-19(30-5)10-8-18)21(17(25)4)15(2)11-16(25)3/h7-12,16-17,21,23H,6,13-14H2,1-5H3/t16?,17?,21-,23?,25+/m0/s1
• InChIKey: XLECNXKQHXFGJN-ZQAHMBDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate

Database IDs

• PubChem SID: 164245379
• PubChem CID: 16397334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.099551
• LogD (pH = 7.4): 5.099551
• Log P: 5.099551
• Molar Refractivity: 139.0359 cm^3
• Polarizability: 49.301308 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds