2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 214072
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C21H23NO4/c1-11(2)22-20(23)9-15-12(3)14-8-16-13-6-4-5-7-17(13)25-19(16)10-18(14)26-21(15)24/h8,10-11H,4-7,9H2,1-3H3,(H,22,23)
• InChIKey: KEVLCBCZZUUQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

Database IDs

• PubChem SID: 164269982
• PubChem CID: 4869408

CALCULATED PROPERTIES

• Acid pKa: 14.623135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1682193
• LogD (pH = 7.4): 3.1682193
• Log P: 3.1682193
• Molar Refractivity: 98.6952 cm^3
• Polarizability: 38.80843 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds