(4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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

C31H25IN2O9 — CID 90146827

About (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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

(4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 90146827) has the molecular formula C31H25IN2O9 and a molecular weight of 696.45 g/mol. Its IUPAC name is (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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: (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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: 90146827
• Molecular Formula: C31H25IN2O9
• Molecular Weight: 696.45 g/mol
• Exact Mass: 696.06
• IUPAC Name: (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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)OCc4ccc(OC(=O)I)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C31H25IN2O9/c1-3-19-20-11-18(43-30(38)41-14-16-5-7-17(8-6-16)42-29(32)37)9-10-24(20)33-26-21(19)13-34-25(26)12-23-22(27(34)35)15-40-28(36)31(23,39)4-2/h5-12,39H,3-4,13-15H2,1-2H3/t31-/m0/s1
• InChIKey: OMWJCVRBQWXEDN-HKBQPEDESA-N
• XLogP: 5.29
• TPSA: 143.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_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 (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 90146827) is (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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)OCc4ccc(OC(=O)I)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 OMWJCVRBQWXEDN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H25IN2O9/c1-3-19-20-11-18(43-30(38)41-14-16-5-7-17(8-6-16)42-29(32)37)9-10-24(20)33-26-21(19)13-34-25(26)12-23-22(27(34)35)15-40-28(36)31(23,39)4-2/h5-12,39H,3-4,13-15H2,1-2H3/t31-/m0/s1.

What are the key properties of (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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?

(4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 696.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carboniodidoyloxyphenyl)methyl [(19S)-10,19-diethyl-19-hydroxy-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 90146827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).