ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate

C14H28O5Si — CID 10852070

IUPACethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O5Si/c1-9-17-13(15)10(2)12(18-16)11(3)19-20(7,8)14(4,5)6/h11-12,16H,2,9H2,1,3-8H3/t11-,12-/m0/s1
InChIKeyZCZXGXHNTXBAOD-RYUDHWBXSA-N
MW304.46 g/mol
LogP3.37
Rot. Bonds7

About ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate

ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate (PubChem CID 10852070) has the molecular formula C14H28O5Si and a molecular weight of 304.46 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate
PubChem CID10852070
Molecular FormulaC14H28O5Si
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O5Si/c1-9-17-13(15)10(2)12(18-16)11(3)19-20(7,8)14(4,5)6/h11-12,16H,2,9H2,1,3-8H3/t11-,12-/m0/s1
InChIKeyZCZXGXHNTXBAOD-RYUDHWBXSA-N
XLogP3.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate?
The IUPAC name of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate (CID 10852070) is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate is C=C(C(=O)OCC)[C@H](OO)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate?
The InChIKey is ZCZXGXHNTXBAOD-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28O5Si/c1-9-17-13(15)10(2)12(18-16)11(3)19-20(7,8)14(4,5)6/h11-12,16H,2,9H2,1,3-8H3/t11-,12-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate?
ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate has a molecular weight of 304.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroperoxy-2-methylidenepentanoate is sourced from PubChem (CID 10852070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).