tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate

C73H66I2O17 — CID 158194056

About tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate

tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate (PubChem CID 158194056) has the molecular formula C73H66I2O17 and a molecular weight of 1469.12 g/mol. Its IUPAC name is tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate
• PubChem CID: 158194056
• Molecular Formula: C73H66I2O17
• Molecular Weight: 1469.12 g/mol
• Exact Mass: 1468.24
• IUPAC Name: tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate
• SMILES: CC(C)(C)OC(=O)Oc1ccc2ccc3c(c2c1)C(c1ccc(I)o1)c1c(ccc2ccc(OC(=O)OC(C)(C)C)cc12)O3.COc1cc(C2c3c(ccc4ccc(OC(=O)OC(C)(C)C)cc34)Oc3ccc4ccc(OC(=O)OC(C)(C)C)cc4c32)cc(I)c1O
• InChI: InChI=1S/C38H35IO9.C35H31IO8/c1-37(2,3)47-35(41)44-23-12-8-20-10-14-28-32(25(20)18-23)31(22-16-27(39)34(40)30(17-22)43-7)33-26-19-24(45-36(42)48-38(4,5)6)13-9-21(26)11-15-29(33)46-28;1-34(2,3)43-32(37)39-21-11-7-19-9-13-25-29(23(19)17-21)31(27-15-16-28(36)42-27)30-24-18-22(40-33(38)44-35(4,5)6)12-8-20(24)10-14-26(30)41-25/h8-19,31,40H,1-7H3;7-18,31H,1-6H3
• InChIKey: GACVVEPCEISRIM-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 203.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.12
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate?

The IUPAC name of tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate (CID 158194056) is tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate.

What is the SMILES notation for tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate?

The canonical SMILES for tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate is CC(C)(C)OC(=O)Oc1ccc2ccc3c(c2c1)C(c1ccc(I)o1)c1c(ccc2ccc(OC(=O)OC(C)(C)C)cc12)O3.COc1cc(C2c3c(ccc4ccc(OC(=O)OC(C)(C)C)cc34)Oc3ccc4ccc(OC(=O)OC(C)(C)C)cc4c32)cc(I)c1O.

What is the InChIKey of tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate?

The InChIKey is GACVVEPCEISRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35IO9.C35H31IO8/c1-37(2,3)47-35(41)44-23-12-8-20-10-14-28-32(25(20)18-23)31(22-16-27(39)34(40)30(17-22)43-7)33-26-19-24(45-36(42)48-38(4,5)6)13-9-21(26)11-15-29(33)46-28;1-34(2,3)43-32(37)39-21-11-7-19-9-13-25-29(23(19)17-21)31(27-15-16-28(36)42-27)30-24-18-22(40-33(38)44-35(4,5)6)12-8-20(24)10-14-26(30)41-25/h8-19,31,40H,1-7H3;7-18,31H,1-6H3.

What are the key properties of tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate?

tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate has a molecular weight of 1469.12 g/mol, XLogP of 20.33, 7 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-(4-hydroxy-3-iodo-5-methoxyphenyl)-20-[(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-6-yl] carbonate;tert-butyl [2-(5-iodofuran-2-yl)-20-[(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-6-yl] carbonate is sourced from PubChem (CID 158194056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).