tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane

C24H40I2O4Si2 — CID 11146899

IUPACtert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane
SMILESCOCO[C@@]1(CC#CI)C(C#CI)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40I2O4Si2/c1-22(2,3)31(8,9)29-20-17-19(13-16-26)24(14-12-15-25,28-18-27-7)21(20)30-32(10,11)23(4,5)6/h17,20-21H,14,18H2,1-11H3/t20-,21+,24+/m1/s1
InChIKeyTYDOBBJIKHNKKG-DPLHUUCSSA-N
MW702.56 g/mol
LogP7.25
Rot. Bonds8

About tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane (PubChem CID 11146899) has the molecular formula C24H40I2O4Si2 and a molecular weight of 702.56 g/mol. Its IUPAC name is tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane
PubChem CID11146899
Molecular FormulaC24H40I2O4Si2
Molecular Weight702.56 g/mol
Exact Mass702.06
IUPAC Nametert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane
SMILESCOCO[C@@]1(CC#CI)C(C#CI)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H40I2O4Si2/c1-22(2,3)31(8,9)29-20-17-19(13-16-26)24(14-12-15-25,28-18-27-7)21(20)30-32(10,11)23(4,5)6/h17,20-21H,14,18H2,1-11H3/t20-,21+,24+/m1/s1
InChIKeyTYDOBBJIKHNKKG-DPLHUUCSSA-N
XLogP7.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1S,2R,5R)-5-(1-ethoxyethoxy)-3-iodo-2-trimethylsilyloxy-2-(3-trimethylsilylprop-2-ynyl)cyclopent-3-en-1-yl]oxy-dimethylsilane
CID 11050334
tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-(methoxymethoxy)-2-prop-2-ynylcyclopent-3-en-1-yl]oxy-dimethylsilane
CID 11080876
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxyethoxy)-2-iodo-1-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
CID 11124377

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane (CID 11146899) is tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane is COCO[C@@]1(CC#CI)C(C#CI)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane?
The InChIKey is TYDOBBJIKHNKKG-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H40I2O4Si2/c1-22(2,3)31(8,9)29-20-17-19(13-16-26)24(14-12-15-25,28-18-27-7)21(20)30-32(10,11)23(4,5)6/h17,20-21H,14,18H2,1-11H3/t20-,21+,24+/m1/s1.
What are the key properties of tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane has a molecular weight of 702.56 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-iodoethynyl)-2-(3-iodoprop-2-ynyl)-2-(methoxymethoxy)cyclopent-3-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 11146899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).