methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate

C24H46O5Si2 — CID 11719757

IUPACmethyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate
SMILESC=C(/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OC)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-12-31(13-2,14-3)29-22(20(5)23(26)27-9)16-15-19(4)21(17-18-25)28-30(10,11)24(6,7)8/h15-16,18,20-22H,4,12-14,17H2,1-3,5-11H3/b16-15+/t20-,21-,22+/m0/s1
InChIKeyVMHSTUMPEXGFOH-ZJQNQJPSSA-N
MW470.80 g/mol
LogP6.28
Rot. Bonds14

About methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate

methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate (PubChem CID 11719757) has the molecular formula C24H46O5Si2 and a molecular weight of 470.80 g/mol. Its IUPAC name is methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate
PubChem CID11719757
Molecular FormulaC24H46O5Si2
Molecular Weight470.80 g/mol
Exact Mass470.29
IUPAC Namemethyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate
SMILESC=C(/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OC)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-12-31(13-2,14-3)29-22(20(5)23(26)27-9)16-15-19(4)21(17-18-25)28-30(10,11)24(6,7)8/h15-16,18,20-22H,4,12-14,17H2,1-3,5-11H3/b16-15+/t20-,21-,22+/m0/s1
InChIKeyVMHSTUMPEXGFOH-ZJQNQJPSSA-N
XLogP6.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate?
The IUPAC name of methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate (CID 11719757) is methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate.
What is the SMILES notation for methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate?
The canonical SMILES for methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate is C=C(/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)OC)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate?
The InChIKey is VMHSTUMPEXGFOH-ZJQNQJPSSA-N. The full InChI is InChI=1S/C24H46O5Si2/c1-12-31(13-2,14-3)29-22(20(5)23(26)27-9)16-15-19(4)21(17-18-25)28-30(10,11)24(6,7)8/h15-16,18,20-22H,4,12-14,17H2,1-3,5-11H3/b16-15+/t20-,21-,22+/m0/s1.
What are the key properties of methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate?
methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate has a molecular weight of 470.80 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-methylidene-9-oxo-3-triethylsilyloxynon-4-enoate is sourced from PubChem (CID 11719757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).