ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

C24H46O6Si2 — CID 101270026

IUPACethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1C2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C24H46O6Si2/c1-13-26-21(25)17-16-19(17)28-15-14-27-32(23(5,6)7,24(8,9)10)30-18(15)20(16)29-31(11,12)22(2,3)4/h15-20H,13-14H2,1-12H3/t15-,16?,17?,18-,19?,20-/m1/s1
InChIKeyDGSXETHRHUUJJW-RHKJPJSFSA-N
MW486.80 g/mol
LogP5.41
Rot. Bonds4

About ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate

ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 101270026) has the molecular formula C24H46O6Si2 and a molecular weight of 486.80 g/mol. Its IUPAC name is ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID101270026
Molecular FormulaC24H46O6Si2
Molecular Weight486.80 g/mol
Exact Mass486.28
IUPAC Nameethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1C2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C24H46O6Si2/c1-13-26-21(25)17-16-19(17)28-15-14-27-32(23(5,6)7,24(8,9)10)30-18(15)20(16)29-31(11,12)22(2,3)4/h15-20H,13-14H2,1-12H3/t15-,16?,17?,18-,19?,20-/m1/s1
InChIKeyDGSXETHRHUUJJW-RHKJPJSFSA-N
XLogP5.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 101270026) is ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)C1C2O[C@@H]3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C21.
What is the InChIKey of ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is DGSXETHRHUUJJW-RHKJPJSFSA-N. The full InChI is InChI=1S/C24H46O6Si2/c1-13-26-21(25)17-16-19(17)28-15-14-27-32(23(5,6)7,24(8,9)10)30-18(15)20(16)29-31(11,12)22(2,3)4/h15-20H,13-14H2,1-12H3/t15-,16?,17?,18-,19?,20-/m1/s1.
What are the key properties of ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 486.80 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,7R)-9,9-ditert-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 101270026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).