ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C20H36O5Si — CID 138967963

IUPACethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C20H36O5Si/c1-10-15(25-26(8,9)19(3,4)5)18-16(23-20(6,7)24-18)13-12-14-17(21)22-11-2/h10,12,14-16,18H,1,11,13H2,2-9H3/b14-12+/t15-,16+,18-/m0/s1
InChIKeyAOSKVHBTGMWYMR-SJEOSACFSA-N
MW384.59 g/mol
LogP4.59
Rot. Bonds8

About ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 138967963) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID138967963
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Nameethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C20H36O5Si/c1-10-15(25-26(8,9)19(3,4)5)18-16(23-20(6,7)24-18)13-12-14-17(21)22-11-2/h10,12,14-16,18H,1,11,13H2,2-9H3/b14-12+/t15-,16+,18-/m0/s1
InChIKeyAOSKVHBTGMWYMR-SJEOSACFSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 10335003
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
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 138967963) is ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is AOSKVHBTGMWYMR-SJEOSACFSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-10-15(25-26(8,9)19(3,4)5)18-16(23-20(6,7)24-18)13-12-14-17(21)22-11-2/h10,12,14-16,18H,1,11,13H2,2-9H3/b14-12+/t15-,16+,18-/m0/s1.
What are the key properties of ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 384.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 138967963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).