tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate

C26H22ClIN2O8 — CID 88559315

About tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate

tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate (PubChem CID 88559315) has the molecular formula C26H22ClIN2O8 and a molecular weight of 652.83 g/mol. Its IUPAC name is tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate
• PubChem CID: 88559315
• Molecular Formula: C26H22ClIN2O8
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.01
• IUPAC Name: tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(I)OC(=O)Cl
• InChI: InChI=1S/C26H22ClIN2O8/c1-5-13-14-8-12(36-24(34)38-25(2,3)4)6-7-18(14)29-20-15(13)10-30-19(20)9-17-16(21(30)31)11-35-22(32)26(17,28)37-23(27)33/h6-9H,5,10-11H2,1-4H3/t26-/m0/s1
• InChIKey: KEIIMLRPCSKSDL-SANMLTNESA-N
• XLogP: 5.32
• TPSA: 123.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate?

The IUPAC name of tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate (CID 88559315) is tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate.

What is the SMILES notation for tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate?

The canonical SMILES for tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(I)OC(=O)Cl.

What is the InChIKey of tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate?

The InChIKey is KEIIMLRPCSKSDL-SANMLTNESA-N. The full InChI is InChI=1S/C26H22ClIN2O8/c1-5-13-14-8-12(36-24(34)38-25(2,3)4)6-7-18(14)29-20-15(13)10-30-19(20)9-17-16(21(30)31)11-35-22(32)26(17,28)37-23(27)33/h6-9H,5,10-11H2,1-4H3/t26-/m0/s1.

What are the key properties of tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate?

tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate has a molecular weight of 652.83 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(19R)-19-carbonochloridoyloxy-10-ethyl-19-iodo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] carbonate is sourced from PubChem (CID 88559315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).