ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate

C20H38O5Si — CID 139252222

IUPACethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-10-22-18(21)16(3)13-15(2)17(14-20(7)23-11-12-24-20)25-26(8,9)19(4,5)6/h13,15,17H,10-12,14H2,1-9H3/b16-13+/t15-,17-/m1/s1
InChIKeyHXNBRZWKZPNMHK-DGOVAZGXSA-N
MW386.61 g/mol
LogP4.68
Rot. Bonds8

About ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate

ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate (PubChem CID 139252222) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
PubChem CID139252222
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Nameethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-10-22-18(21)16(3)13-15(2)17(14-20(7)23-11-12-24-20)25-26(8,9)19(4,5)6/h13,15,17H,10-12,14H2,1-9H3/b16-13+/t15-,17-/m1/s1
InChIKeyHXNBRZWKZPNMHK-DGOVAZGXSA-N
XLogP4.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
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)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7R)-7-(methoxymethoxy)nona-2,8-dienoate
CID 101852295
methyl (Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enoate
CID 134886737
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate
CID 134941097
methyl (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 134971261

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate (CID 139252222) is ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](C)[C@@H](CC1(C)OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
The InChIKey is HXNBRZWKZPNMHK-DGOVAZGXSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-10-22-18(21)16(3)13-15(2)17(14-20(7)23-11-12-24-20)25-26(8,9)19(4,5)6/h13,15,17H,10-12,14H2,1-9H3/b16-13+/t15-,17-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate?
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate has a molecular weight of 386.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate is sourced from PubChem (CID 139252222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).