tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

C64H50I2O10 — CID 163726075

About tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (PubChem CID 163726075) has the molecular formula C64H50I2O10 and a molecular weight of 1232.90 g/mol. Its IUPAC name is tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.

Molecular Properties

• Compound Name: tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
• PubChem CID: 163726075
• Molecular Formula: C64H50I2O10
• Molecular Weight: 1232.90 g/mol
• Exact Mass: 1232.15
• IUPAC Name: tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
• SMILES: CC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1cccc(I)c1.Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1cccc(I)c1
• InChI: InChI=1S/C37H33IO7.C27H17IO3/c1-36(2,3)44-34(39)41-25-12-14-27-21(19-25)10-16-29-32(27)31(23-8-7-9-24(38)18-23)33-28-15-13-26(42-35(40)45-37(4,5)6)20-22(28)11-17-30(33)43-29;28-18-3-1-2-17(12-18)25-26-21-8-6-19(29)13-15(21)4-10-23(26)31-24-11-5-16-14-20(30)7-9-22(16)27(24)25/h7-20,31H,1-6H3;1-14,25,29-30H
• InChIKey: KVRFBLZSTRJZHN-UHFFFAOYSA-N
• XLogP: 17.81
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.90
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?

The IUPAC name of tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (CID 163726075) is tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.

What is the SMILES notation for tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?

The canonical SMILES for tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is CC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1cccc(I)c1.Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1cccc(I)c1.

What is the InChIKey of tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?

The InChIKey is KVRFBLZSTRJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33IO7.C27H17IO3/c1-36(2,3)44-34(39)41-25-12-14-27-21(19-25)10-16-29-32(27)31(23-8-7-9-24(38)18-23)33-28-15-13-26(42-35(40)45-37(4,5)6)20-22(28)11-17-30(33)43-29;28-18-3-1-2-17(12-18)25-26-21-8-6-19(29)13-15(21)4-10-23(26)31-24-11-5-16-14-20(30)7-9-22(16)27(24)25/h7-20,31H,1-6H3;1-14,25,29-30H.

What are the key properties of tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?

tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol has a molecular weight of 1232.90 g/mol, XLogP of 17.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is sourced from PubChem (CID 163726075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).