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

C23H44O4Si2 — CID 11408066

IUPACmethyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-22(2,3)28(8,9)20-15-19(27-29(10,11)23(4,5)6)18(21(25)26-7)14-12-13-17(20)16-24/h15-18,20H,12-14H2,1-11H3/b19-15+/t17-,18-,20-/m0/s1
InChIKeyZHLZHKBGSHRVHN-XTOYHAPASA-N
MW440.77 g/mol
LogP6.56
Rot. Bonds5

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

methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate (PubChem CID 11408066) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
PubChem CID11408066
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Namemethyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-22(2,3)28(8,9)20-15-19(27-29(10,11)23(4,5)6)18(21(25)26-7)14-12-13-17(20)16-24/h15-18,20H,12-14H2,1-11H3/b19-15+/t17-,18-,20-/m0/s1
InChIKeyZHLZHKBGSHRVHN-XTOYHAPASA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 56.56
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)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate (CID 11408066) is methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C=O)[C@@H]([Si](C)(C)C(C)(C)C)/C=C\1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
The InChIKey is ZHLZHKBGSHRVHN-XTOYHAPASA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-22(2,3)28(8,9)20-15-19(27-29(10,11)23(4,5)6)18(21(25)26-7)14-12-13-17(20)16-24/h15-18,20H,12-14H2,1-11H3/b19-15+/t17-,18-,20-/m0/s1.
What are the key properties of methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate?
methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate has a molecular weight of 440.77 g/mol, XLogP of 6.56, 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)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 11408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).