methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate

C20H40O4Si2 — CID 10549019

IUPACmethyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(8,9)23-16-12-15(18(21)22-7)13-17(14-16)24-26(10,11)20(4,5)6/h12,16-17H,13-14H2,1-11H3/t16-,17-/m0/s1
InChIKeyBENJTQLGXATNBN-IRXDYDNUSA-N
MW400.71 g/mol
LogP5.66
Rot. Bonds5

About methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate

methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate (PubChem CID 10549019) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate
PubChem CID10549019
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Namemethyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(8,9)23-16-12-15(18(21)22-7)13-17(14-16)24-26(10,11)20(4,5)6/h12,16-17H,13-14H2,1-11H3/t16-,17-/m0/s1
InChIKeyBENJTQLGXATNBN-IRXDYDNUSA-N
XLogP5.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate (CID 10549019) is methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate?
The InChIKey is BENJTQLGXATNBN-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-19(2,3)25(8,9)23-16-12-15(18(21)22-7)13-17(14-16)24-26(10,11)20(4,5)6/h12,16-17H,13-14H2,1-11H3/t16-,17-/m0/s1.
What are the key properties of methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate?
methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate has a molecular weight of 400.71 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexene-1-carboxylate is sourced from PubChem (CID 10549019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).