methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C26H32O4Si — CID 166484641

IUPACmethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21
InChIInChI=1S/C26H32O4Si/c1-26(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-19-15-18-16-23(27)24(22(18)17-19)25(28)29-4/h5-14,18-19,22,24H,15-17H2,1-4H3
InChIKeyGZOPOELCDNGEJG-UHFFFAOYSA-N
MW436.62 g/mol
LogP3.72
Rot. Bonds5

About methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 166484641) has the molecular formula C26H32O4Si and a molecular weight of 436.62 g/mol. Its IUPAC name is methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID166484641
Molecular FormulaC26H32O4Si
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21
InChIInChI=1S/C26H32O4Si/c1-26(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-19-15-18-16-23(27)24(22(18)17-19)25(28)29-4/h5-14,18-19,22,24H,15-17H2,1-4H3
InChIKeyGZOPOELCDNGEJG-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 166484641) is methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is COC(=O)C1C(=O)CC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC21.
What is the InChIKey of methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is GZOPOELCDNGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4Si/c1-26(2,3)31(20-11-7-5-8-12-20,21-13-9-6-10-14-21)30-19-15-18-16-23(27)24(22(18)17-19)25(28)29-4/h5-14,18-19,22,24H,15-17H2,1-4H3.
What are the key properties of methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 436.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 166484641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).