3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl 3,5-dinitrobenzoate

• ChemBase ID: 186230
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: C12=C(CCC1C(=C)CC(C(C2)(C)C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])OC1CC(=C)C2C(=C(CC2)C)CC1(C)C
• InChI: InChI=1S/C21H24N2O6/c1-12-5-6-17-13(2)7-19(21(3,4)11-18(12)17)29-20(24)14-8-15(22(25)26)10-16(9-14)23(27)28/h8-10,17,19H,2,5-7,11H2,1,3-4H3
• InChIKey: QXZCBRHBEXEZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl 3,5-dinitrobenzoate
• IUPAC Traditional name: 1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl 3,5-dinitrobenzoate

Database IDs

• PubChem SID: 164242140
• PubChem CID: 3125189

CALCULATED PROPERTIES

• Acid pKa: 18.116238
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.17554
• LogD (pH = 7.4): 5.17554
• Log P: 5.17554
• Molar Refractivity: 108.5717 cm^3
• Polarizability: 40.52202 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds