[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate

C21H38O5Si — CID 12967613

IUPAC[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](OC(=O)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-19(2,3)17(22)24-14-12-13-15(25-18(23)20(4,5)6)16(14)26-27(10,11)21(7,8)9/h12-16H,1-11H3/t14-,15+,16?
InChIKeyUCCJRVIVUHNXQA-XYPWUTKMSA-N
MW398.62 g/mol
LogP4.86
Rot. Bonds4

About [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate

[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 12967613) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID12967613
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](OC(=O)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O5Si/c1-19(2,3)17(22)24-14-12-13-15(25-18(23)20(4,5)6)16(14)26-27(10,11)21(7,8)9/h12-16H,1-11H3/t14-,15+,16?
InChIKeyUCCJRVIVUHNXQA-XYPWUTKMSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
(1r,4s)-4-{[Tert-butyl(dimethyl)silyl]oxy}-2-cyclopenten-1-yl acetate
CID 10956197
(1S,6Z,8R,10S,12Z)-10-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[6.6.0]tetradeca-6,12-dien-3-one
CID 11112024
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
[(2Z,4S,5S,6Z)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienyl] acetate
CID 14737941
[(E)-3-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]prop-2-enyl] acetate
CID 15942571
[(1S,2R,5R)-2-but-3-enoxy-5-[tert-butyl(dimethyl)silyl]oxycyclopent-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 101193984
[(E)-1-tri(propan-2-yl)silyloxyhex-4-en-3-yl] acetate
CID 102029881
[(E,3R)-1-tri(propan-2-yl)silyloxyhex-4-en-3-yl] acetate
CID 102296205
[(2R,3S,6S)-3-acetyloxy-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102355754
[(2R,3S,6S)-3-acetyloxy-6-(1-trimethylsilylbuta-2,3-dien-2-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102573501

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate (CID 12967613) is [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C=C[C@@H](OC(=O)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is UCCJRVIVUHNXQA-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-19(2,3)17(22)24-14-12-13-15(25-18(23)20(4,5)6)16(14)26-27(10,11)21(7,8)9/h12-16H,1-11H3/t14-,15+,16?.
What are the key properties of [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 398.62 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)cyclopent-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 12967613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).