[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

C17H32O5Si — CID 172645733

IUPAC[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCO[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)=O
InChIInChI=1S/C17H32O5Si/c1-13(18)20-11-15-14(8-9-16(15)21-12-19-5)10-22-23(6,7)17(2,3)4/h8-9,14-16H,10-12H2,1-7H3/t14-,15+,16-/m0/s1
InChIKeyLPQKOZNJIGACIM-XHSDSOJGSA-N
MW344.52 g/mol
LogP3.36
Rot. Bonds8

About [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate

[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (PubChem CID 172645733) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
PubChem CID172645733
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate
SMILESCOCO[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)=O
InChIInChI=1S/C17H32O5Si/c1-13(18)20-11-15-14(8-9-16(15)21-12-19-5)10-22-23(6,7)17(2,3)4/h8-9,14-16H,10-12H2,1-7H3/t14-,15+,16-/m0/s1
InChIKeyLPQKOZNJIGACIM-XHSDSOJGSA-N
XLogP3.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate (CID 172645733) is [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is COCO[C@H]1C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
The InChIKey is LPQKOZNJIGACIM-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-13(18)20-11-15-14(8-9-16(15)21-12-19-5)10-22-23(6,7)17(2,3)4/h8-9,14-16H,10-12H2,1-7H3/t14-,15+,16-/m0/s1.
What are the key properties of [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate?
[(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate has a molecular weight of 344.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)cyclopent-3-en-1-yl]methyl acetate is sourced from PubChem (CID 172645733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).