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

• ChemBase ID: 213931
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCOC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-12-15-10-17-14-6-4-5-7-18(14)27-21(17)13(2)20(15)28-22(25)16(12)11-19(24)23-8-9-26-3/h10H,4-9,11H2,1-3H3,(H,23,24)
• InChIKey: UEBJBKCPCNDQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dimethyl-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-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-{2,7-dimethyl-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-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164269841
• PubChem CID: 4869156

CALCULATED PROPERTIES

• Acid pKa: 14.64075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.861282
• LogD (pH = 7.4): 2.861282
• Log P: 2.861282
• Molar Refractivity: 105.6125 cm^3
• Polarizability: 41.271446 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds