4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 198044
• Molecular Formular: C22H24O6
• Molecular Mass: 384.42236
• Monoisotopic Mass: 384.15728849
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC1C2(C(C(C1)(C(=O)OC)CC2)(C)C)C
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(C1)OC(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H24O6/c1-20(2)21(3)9-10-22(20,19(25)26-4)12-16(21)28-18(24)14-11-13-7-5-6-8-15(13)27-17(14)23/h5-8,11,16H,9-10,12H2,1-4H3
• InChIKey: HRLPOZCJNLVAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: 4-(methoxycarbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164253954
• PubChem CID: 2946103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8954988
• LogD (pH = 7.4): 3.8954988
• Log P: 3.8954988
• Molar Refractivity: 100.4064 cm^3
• Polarizability: 39.744003 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds