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

• ChemBase ID: 186378
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C12=C(CCC1C(=C)CC(C(C2)(C)C)OC(=O)c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC1CC(=C)C2C(=C(CC2)C)CC1(C)C
• InChI: InChI=1S/C21H25NO4/c1-13-5-10-17-14(2)11-19(21(3,4)12-18(13)17)26-20(23)15-6-8-16(9-7-15)22(24)25/h6-9,17,19H,2,5,10-12H2,1,3-4H3
• InChIKey: FIVVYCVIXJNZET-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 4-nitrobenzoate
• IUPAC Traditional name: 1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl 4-nitrobenzoate

Database IDs

• PubChem SID: 164242288
• PubChem CID: 3125188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2355556
• LogD (pH = 7.4): 5.2355556
• Log P: 5.2355556
• Molar Refractivity: 101.247 cm^3
• Polarizability: 38.604576 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds