tert-butyl [2-(5-iodofuran-2-yl)-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

C35H31IO8 — CID 126674474

IUPACtert-butyl [2-(5-iodofuran-2-yl)-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
SMILESCC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1ccc(I)o1
InChIInChI=1S/C35H31IO8/c1-34(2,3)43-32(37)39-21-9-11-23-19(17-21)7-13-25-29(23)31(27-15-16-28(36)42-27)30-24-12-10-22(40-33(38)44-35(4,5)6)18-20(24)8-14-26(30)41-25/h7-18,31H,1-6H3
InChIKeyVVEHJEMQPBYFQZ-UHFFFAOYSA-N
MW706.53 g/mol
LogP10.10
Rot. Bonds3

About tert-butyl [2-(5-iodofuran-2-yl)-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

tert-butyl [2-(5-iodofuran-2-yl)-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 (PubChem CID 126674474) has the molecular formula C35H31IO8 and a molecular weight of 706.53 g/mol. Its IUPAC name is tert-butyl [2-(5-iodofuran-2-yl)-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.

Molecular Properties

Compound Nametert-butyl [2-(5-iodofuran-2-yl)-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
PubChem CID126674474
Molecular FormulaC35H31IO8
Molecular Weight706.53 g/mol
Exact Mass706.11
IUPAC Nametert-butyl [2-(5-iodofuran-2-yl)-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
SMILESCC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1ccc(I)o1
InChIInChI=1S/C35H31IO8/c1-34(2,3)43-32(37)39-21-9-11-23-19(17-21)7-13-25-29(23)31(27-15-16-28(36)42-27)30-24-12-10-22(40-33(38)44-35(4,5)6)18-20(24)8-14-26(30)41-25/h7-18,31H,1-6H3
InChIKeyVVEHJEMQPBYFQZ-UHFFFAOYSA-N
XLogP10.10
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.53
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl [2-(5-iodofuran-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(5-iodofuran-2-yl)-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?
The IUPAC name of tert-butyl [2-(5-iodofuran-2-yl)-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 (CID 126674474) is tert-butyl [2-(5-iodofuran-2-yl)-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.
What is the SMILES notation for tert-butyl [2-(5-iodofuran-2-yl)-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?
The canonical SMILES for tert-butyl [2-(5-iodofuran-2-yl)-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 is CC(C)(C)OC(=O)Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(OC(=O)OC(C)(C)C)ccc2c1C3c1ccc(I)o1.
What is the InChIKey of tert-butyl [2-(5-iodofuran-2-yl)-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?
The InChIKey is VVEHJEMQPBYFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31IO8/c1-34(2,3)43-32(37)39-21-9-11-23-19(17-21)7-13-25-29(23)31(27-15-16-28(36)42-27)30-24-12-10-22(40-33(38)44-35(4,5)6)18-20(24)8-14-26(30)41-25/h7-18,31H,1-6H3.
What are the key properties of tert-butyl [2-(5-iodofuran-2-yl)-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?
tert-butyl [2-(5-iodofuran-2-yl)-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 has a molecular weight of 706.53 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(5-iodofuran-2-yl)-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 is sourced from PubChem (CID 126674474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).