ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate

C15H28O5Si — CID 101439185

IUPACethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O5Si/c1-7-17-12(16)8-10-14(13-11(19-13)9-18-10)20-21(5,6)15(2,3)4/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14+/m0/s1
InChIKeyAIRKQPQIHJHPNX-OIMNJJJWSA-N
MW316.47 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate

ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate (PubChem CID 101439185) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
PubChem CID101439185
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Nameethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H28O5Si/c1-7-17-12(16)8-10-14(13-11(19-13)9-18-10)20-21(5,6)15(2,3)4/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14+/m0/s1
InChIKeyAIRKQPQIHJHPNX-OIMNJJJWSA-N
XLogP2.50
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S,2R,5S,6R)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53317377
ethyl 2-[(1R,2R,5S,6S)-5-pentyl-3,4,7-trioxabicyclo[4.1.0]heptan-2-yl]acetate
CID 53318667
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(2S,3R)-3-trimethylsilyloxiran-2-yl]-1,3-dioxan-4-yl]acetate
CID 134937077
(1S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
CID 135037194
(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methoxyoxan-2-one
CID 145945199
ethyl 2-[(1S,2S,4R,5R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
CID 102286209
ethyl 2-[(1R,2R,4R,5R,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]-2,2-difluoroacetate
CID 102286210
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(1-methoxyethyl)oxan-2-one
CID 58361810
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris(deuteriomethoxy)oxan-2-one
CID 139800089
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]butanoate
CID 10267051
methyl 3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]propanoate
CID 10566311
[(4R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-oxooxepan-4-yl] acetate
CID 10936005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate (CID 101439185) is ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate is CCOC(=O)C[C@@H]1OC[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate?
The InChIKey is AIRKQPQIHJHPNX-OIMNJJJWSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-7-17-12(16)8-10-14(13-11(19-13)9-18-10)20-21(5,6)15(2,3)4/h10-11,13-14H,7-9H2,1-6H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate?
ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate has a molecular weight of 316.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]acetate is sourced from PubChem (CID 101439185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).