tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane

C25H51IO7Si2 — CID 134864605

IUPACtert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
SMILESCC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2CI)[C@@H](COCOCC[Si](C)(C)C)O1
InChIInChI=1S/C25H51IO7Si2/c1-23(2,3)35(11,12)33-22(20-18(15-26)29-24(4,5)31-20)21-19(30-25(6,7)32-21)16-28-17-27-13-14-34(8,9)10/h18-22H,13-17H2,1-12H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyFUUPEJJKMNSTNB-CSEOROSGSA-N
MW646.75 g/mol
LogP6.18
Rot. Bonds12

About tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane

tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane (PubChem CID 134864605) has the molecular formula C25H51IO7Si2 and a molecular weight of 646.75 g/mol. Its IUPAC name is tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
PubChem CID134864605
Molecular FormulaC25H51IO7Si2
Molecular Weight646.75 g/mol
Exact Mass646.22
IUPAC Nametert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
SMILESCC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2CI)[C@@H](COCOCC[Si](C)(C)C)O1
InChIInChI=1S/C25H51IO7Si2/c1-23(2,3)35(11,12)33-22(20-18(15-26)29-24(4,5)31-20)21-19(30-25(6,7)32-21)16-28-17-27-13-14-34(8,9)10/h18-22H,13-17H2,1-12H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyFUUPEJJKMNSTNB-CSEOROSGSA-N
XLogP6.18
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane (CID 134864605) is tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane is CC1(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2CI)[C@@H](COCOCC[Si](C)(C)C)O1.
What is the InChIKey of tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The InChIKey is FUUPEJJKMNSTNB-CSEOROSGSA-N. The full InChI is InChI=1S/C25H51IO7Si2/c1-23(2,3)35(11,12)33-22(20-18(15-26)29-24(4,5)31-20)21-19(30-25(6,7)32-21)16-28-17-27-13-14-34(8,9)10/h18-22H,13-17H2,1-12H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane has a molecular weight of 646.75 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(S)-[(4S,5R)-2,2-dimethyl-5-(2-trimethylsilylethoxymethoxymethyl)-1,3-dioxolan-4-yl]-[(4R,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 134864605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).