methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate

C17H30O5Si — CID 102146555

IUPACmethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H]1OCCC(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-12(11-15(19)20-5)10-14-16(13(18)8-9-21-14)22-23(6,7)17(2,3)4/h11,14,16H,8-10H2,1-7H3/b12-11+/t14-,16+/m0/s1
InChIKeyDVOYPJBMCOVXJZ-IXVOVUJJSA-N
MW342.51 g/mol
LogP3.24
Rot. Bonds5

About methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate

methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate (PubChem CID 102146555) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
PubChem CID102146555
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Namemethyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H]1OCCC(=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-12(11-15(19)20-5)10-14-16(13(18)8-9-21-14)22-23(6,7)17(2,3)4/h11,14,16H,8-10H2,1-7H3/b12-11+/t14-,16+/m0/s1
InChIKeyDVOYPJBMCOVXJZ-IXVOVUJJSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.24
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

octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 46855129
(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 46855130
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146553
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 134940029
(1S,2E,5R,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 135060828
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 135073073
[(1S)-3-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 139675790
[3-[7-[Tert-butyl(dimethyl)silyl]oxyheptyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 139675796
octyl (E)-4-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 10972188
octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 10984194

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate (CID 102146555) is methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate is COC(=O)/C=C(\C)C[C@@H]1OCCC(=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is DVOYPJBMCOVXJZ-IXVOVUJJSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-12(11-15(19)20-5)10-14-16(13(18)8-9-21-14)22-23(6,7)17(2,3)4/h11,14,16H,8-10H2,1-7H3/b12-11+/t14-,16+/m0/s1.
What are the key properties of methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 342.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 102146555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).