methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate

C20H38O4Si2 — CID 15535396

IUPACmethyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si2/c1-20(2,3)26(8,9)24-17-13-18(25(5,6)7)15(14-21)11-10-12-16(17)19(22)23-4/h13-16,18H,10-12H2,1-9H3/b17-13+/t15-,16-,18-/m0/s1
InChIKeyLDLJOZTVBPIFIF-AXXRMEFGSA-N
MW398.69 g/mol
LogP5.39
Rot. Bonds5

About methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate

methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate (PubChem CID 15535396) has the molecular formula C20H38O4Si2 and a molecular weight of 398.69 g/mol. Its IUPAC name is methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
PubChem CID15535396
Molecular FormulaC20H38O4Si2
Molecular Weight398.69 g/mol
Exact Mass398.23
IUPAC Namemethyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si2/c1-20(2,3)26(8,9)24-17-13-18(25(5,6)7)15(14-21)11-10-12-16(17)19(22)23-4/h13-16,18H,10-12H2,1-9H3/b17-13+/t15-,16-,18-/m0/s1
InChIKeyLDLJOZTVBPIFIF-AXXRMEFGSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate (CID 15535396) is methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate?
The InChIKey is LDLJOZTVBPIFIF-AXXRMEFGSA-N. The full InChI is InChI=1S/C20H38O4Si2/c1-20(2,3)26(8,9)24-17-13-18(25(5,6)7)15(14-21)11-10-12-16(17)19(22)23-4/h13-16,18H,10-12H2,1-9H3/b17-13+/t15-,16-,18-/m0/s1.
What are the key properties of methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate?
methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate has a molecular weight of 398.69 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 15535396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).