ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate

C15H30O5Si — CID 169088343

IUPACethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
SMILESCCOC(=O)C1(O)CCOCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3
InChIKeyHKOQHDBSOCXIDX-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate

ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate (PubChem CID 169088343) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
PubChem CID169088343
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Nameethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
SMILESCCOC(=O)C1(O)CCOCCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3
InChIKeyHKOQHDBSOCXIDX-UHFFFAOYSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]oxolane-2-carboxylic acid
CID 18467911
(3R,4S,5R,6R)-4,5,6-trihydroxy-3-trimethylsilyloxyoxepan-2-one
CID 56628274
2-Hydroxy-2-[2-oxo-2-(6-trihexylsilylhexoxy)ethyl]butanedioic acid
CID 151931346
(3S,4R,5R)-5-(((tert-Butyldimethylsilyl)oxy)methyl)-3,4-dihydroxy-3-methyldihydrofuran-2(3H)-one
CID 167358430
(3S,4R,5R)-3,4-dihydroxy-3-methyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 167358438
Ethyl 4,5-dihydroxyoxepane-4-carboxylate
CID 169088356
[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl methyl carbonate
CID 169299200
[(2R,3R,4S)-4-hydroxy-4-methyl-5-oxo-3-triethylsilyloxyoxolan-2-yl]methyl methyl carbonate
CID 169299223
5-[Tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylic acid
CID 174234339
ethyl (4S,5R)-4,5-dihydroxyoxepane-4-carboxylate
CID 175735659
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661
(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyloxirane-2-carboxylic acid
CID 23258067

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The IUPAC name of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate (CID 169088343) is ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate.
What is the SMILES notation for ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The canonical SMILES for ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate is CCOC(=O)C1(O)CCOCCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The InChIKey is HKOQHDBSOCXIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3.
What are the key properties of ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate has a molecular weight of 318.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate is sourced from PubChem (CID 169088343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).