methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

• ChemBase ID: 193175
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: N12C(=O)C3[C@@]4(C1C(C(=O)C(C2c1occc1)C)C)O[C@H](C3C(=O)OC)C=C4
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N1C3C(C)C(=O)C(C1c1ccco1)C)O2
• InChI: InChI=1S/C20H21NO6/c1-9-15(12-5-4-8-26-12)21-17(10(2)16(9)22)20-7-6-11(27-20)13(19(24)25-3)14(20)18(21)23/h4-11,13-15,17H,1-3H3/t9?,10?,11-,13?,14?,15?,17?,20+/m1/s1
• InChIKey: VEGDJTLZYKPHPF-YIMJXHDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate
• IUPAC Traditional name: methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate

Database IDs

• PubChem SID: 164249085
• PubChem CID: 16398023

CALCULATED PROPERTIES

• Acid pKa: 15.872132
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2746128
• LogD (pH = 7.4): 1.2746129
• Log P: 1.2746129
• Molar Refractivity: 92.6889 cm^3
• Polarizability: 36.347694 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds