methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

C16H30O4Si — CID 102181431

IUPACmethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC
InChIInChI=1S/C16H30O4Si/c1-9-10-14(20-21(7,8)16(3,4)5)12(2)11-13(17)15(18)19-6/h9-10,12,14H,11H2,1-8H3/b10-9+/t12-,14+/m0/s1
InChIKeyPQFROLHDPHHONH-JMRXXTBOSA-N
MW314.50 g/mol
LogP3.72
Rot. Bonds7

About methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate

methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (PubChem CID 102181431) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
PubChem CID102181431
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namemethyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC
InChIInChI=1S/C16H30O4Si/c1-9-10-14(20-21(7,8)16(3,4)5)12(2)11-13(17)15(18)19-6/h9-10,12,14H,11H2,1-8H3/b10-9+/t12-,14+/m0/s1
InChIKeyPQFROLHDPHHONH-JMRXXTBOSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-6-prop-2-enylcyclohex-3-en-1-yl]acetate
CID 401705
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 11380222
methyl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 102280765
dimethyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 10914446
dimethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]propanedioate
CID 11056555
methyl 2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 140749956
methyl 2-[(1S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 10969821
propan-2-yl (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate
CID 11210065
ethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 53493946

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The IUPAC name of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate (CID 102181431) is methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate.
What is the SMILES notation for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The canonical SMILES for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(=O)C(=O)OC.
What is the InChIKey of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
The InChIKey is PQFROLHDPHHONH-JMRXXTBOSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-9-10-14(20-21(7,8)16(3,4)5)12(2)11-13(17)15(18)19-6/h9-10,12,14H,11H2,1-8H3/b10-9+/t12-,14+/m0/s1.
What are the key properties of methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate?
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate has a molecular weight of 314.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-oxooct-6-enoate is sourced from PubChem (CID 102181431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).