tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane

C29H55IO5Si2 — CID 101207681

IUPACtert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane
SMILESCCOC(CI)O[C@@H]1C=C[C@H](O[Si](/C=C/C(CC2(CC)CO2)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C29H55IO5Si2/c1-12-29(21-32-29)19-26(34-36(10,11)28(7,8)9)16-17-37(22(3)4,23(5)6)35-25-15-14-24(18-25)33-27(20-30)31-13-2/h14-17,22-27H,12-13,18-21H2,1-11H3/b17-16+/t24-,25+,26?,27?,29?/m1/s1
InChIKeyQOUSJZXVLKFAFF-WNHVVBPYSA-N
MW666.83 g/mol
LogP8.33
Rot. Bonds16

About tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane (PubChem CID 101207681) has the molecular formula C29H55IO5Si2 and a molecular weight of 666.83 g/mol. Its IUPAC name is tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane
PubChem CID101207681
Molecular FormulaC29H55IO5Si2
Molecular Weight666.83 g/mol
Exact Mass666.26
IUPAC Nametert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane
SMILESCCOC(CI)O[C@@H]1C=C[C@H](O[Si](/C=C/C(CC2(CC)CO2)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C29H55IO5Si2/c1-12-29(21-32-29)19-26(34-36(10,11)28(7,8)9)16-17-37(22(3)4,23(5)6)35-25-15-14-24(18-25)33-27(20-30)31-13-2/h14-17,22-27H,12-13,18-21H2,1-11H3/b17-16+/t24-,25+,26?,27?,29?/m1/s1
InChIKeyQOUSJZXVLKFAFF-WNHVVBPYSA-N
XLogP8.33
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 58.33
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E,3S)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]oct-1-en-3-yl]oxy-dimethylsilane
CID 11158058
tert-butyl-[(E)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]pent-1-en-3-yl]oxy-dimethylsilane
CID 101207678
[(E,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-enyl]-[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silane
CID 101207679
tert-butyl-[(1E,3S,5Z)-1-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]octa-1,5-dien-3-yl]oxy-dimethylsilane
CID 101207680

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane (CID 101207681) is tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane is CCOC(CI)O[C@@H]1C=C[C@H](O[Si](/C=C/C(CC2(CC)CO2)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is QOUSJZXVLKFAFF-WNHVVBPYSA-N. The full InChI is InChI=1S/C29H55IO5Si2/c1-12-29(21-32-29)19-26(34-36(10,11)28(7,8)9)16-17-37(22(3)4,23(5)6)35-25-15-14-24(18-25)33-27(20-30)31-13-2/h14-17,22-27H,12-13,18-21H2,1-11H3/b17-16+/t24-,25+,26?,27?,29?/m1/s1.
What are the key properties of tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 666.83 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-[[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl]oxy-di(propan-2-yl)silyl]-1-(2-ethyloxiran-2-yl)but-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 101207681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).