ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate

C21H40O5Si — CID 42600165

IUPACethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C\C[C@@H]1C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C21H40O5Si/c1-10-23-19(22)13-11-12-17-15-18(25-21(6,7)24-17)14-16(2)26-27(8,9)20(3,4)5/h11,13,16-18H,10,12,14-15H2,1-9H3/b13-11-/t16-,17+,18-/m0/s1
InChIKeyWPURPBGEXWVNCP-LBYKVGFZSA-N
MW400.63 g/mol
LogP5.21
Rot. Bonds8

About ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate

ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 42600165) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID42600165
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Nameethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C\C[C@@H]1C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C21H40O5Si/c1-10-23-19(22)13-11-12-17-15-18(25-21(6,7)24-17)14-16(2)26-27(8,9)20(3,4)5/h11,13,16-18H,10,12,14-15H2,1-9H3/b13-11-/t16-,17+,18-/m0/s1
InChIKeyWPURPBGEXWVNCP-LBYKVGFZSA-N
XLogP5.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate (CID 42600165) is ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate is CCOC(=O)/C=C\C[C@@H]1C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is WPURPBGEXWVNCP-LBYKVGFZSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-10-23-19(22)13-11-12-17-15-18(25-21(6,7)24-17)14-16(2)26-27(8,9)20(3,4)5/h11,13,16-18H,10,12,14-15H2,1-9H3/b13-11-/t16-,17+,18-/m0/s1.
What are the key properties of ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate?
ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 400.63 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 42600165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).