methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate

C20H32O4Si — CID 56850990

IUPACmethyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate
SMILESC#C[C@@H]1O[C@H]1[C@H](C)CC/C=C(\C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-9-17-19(23-17)15(2)11-10-12-16(13-14-18(21)22-6)24-25(7,8)20(3,4)5/h1,12-15,17,19H,10-11H2,2-8H3/b14-13+,16-12+/t15-,17+,19+/m1/s1
InChIKeyDTALEQNUPGHOAM-UDVUSDSVSA-N
MW364.56 g/mol
LogP4.44
Rot. Bonds8

About methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate

methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate (PubChem CID 56850990) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate
PubChem CID56850990
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Namemethyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate
SMILESC#C[C@@H]1O[C@H]1[C@H](C)CC/C=C(\C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-9-17-19(23-17)15(2)11-10-12-16(13-14-18(21)22-6)24-25(7,8)20(3,4)5/h1,12-15,17,19H,10-11H2,2-8H3/b14-13+,16-12+/t15-,17+,19+/m1/s1
InChIKeyDTALEQNUPGHOAM-UDVUSDSVSA-N
XLogP4.44
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,4E)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxyhexa-2,4-dienoate
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CID 138968407
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
(2S,3R)-2-ethynyl-3-propan-2-yloxirane
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methyl (E)-3-[(2S,3R)-2-[(1E,3E,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3-dienyl]-3-formyloxiran-2-yl]prop-2-enoate
CID 101265174
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
CID 24800988
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
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4-O-[tert-butyl(dimethyl)silyl] 1-O-methyl butanedioate
CID 87697847
dimethyl (2E,6Z)-2-[tert-butyl(dimethyl)silyl]oxy-7-methoxyocta-2,6-dienedioate
CID 11993936
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
2-[tert-butyl(dimethyl)silyl]oxypent-2-enal
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate?
The IUPAC name of methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate (CID 56850990) is methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate is C#C[C@@H]1O[C@H]1[C@H](C)CC/C=C(\C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate?
The InChIKey is DTALEQNUPGHOAM-UDVUSDSVSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-9-17-19(23-17)15(2)11-10-12-16(13-14-18(21)22-6)24-25(7,8)20(3,4)5/h1,12-15,17,19H,10-11H2,2-8H3/b14-13+,16-12+/t15-,17+,19+/m1/s1.
What are the key properties of methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate?
methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate has a molecular weight of 364.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S)-3-ethynyloxiran-2-yl]nona-2,4-dienoate is sourced from PubChem (CID 56850990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).