ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C25H31IO5Si — CID 134831282

IUPACethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(I)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H31IO5Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyMKQMMINWZFWIOL-UHFFFAOYSA-N
MW566.51 g/mol
LogP3.81
Rot. Bonds7

About ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134831282) has the molecular formula C25H31IO5Si and a molecular weight of 566.51 g/mol. Its IUPAC name is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134831282
Molecular FormulaC25H31IO5Si
Molecular Weight566.51 g/mol
Exact Mass566.10
IUPAC Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(I)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C25H31IO5Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyMKQMMINWZFWIOL-UHFFFAOYSA-N
XLogP3.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 134831282) is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CC(I)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is MKQMMINWZFWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IO5Si/c1-5-28-23(27)25-16-20(26)22(31-25)21(30-25)17-29-32(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3.
What are the key properties of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 566.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-iodo-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134831282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).