methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate

C22H44O5Si2 — CID 139633710

IUPACmethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CO
InChIInChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-17-12-16(13-20(24)25-7)18(15-23)19(14-17)27-29(10,11)22(4,5)6/h13,17-19,23H,12,14-15H2,1-11H3
InChIKeyBTVYUJFTGBJIKQ-UHFFFAOYSA-N
MW444.76 g/mol
LogP5.27
Rot. Bonds6

About methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate

methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate (PubChem CID 139633710) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate
PubChem CID139633710
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Namemethyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CO
InChIInChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-17-12-16(13-20(24)25-7)18(15-23)19(14-17)27-29(10,11)22(4,5)6/h13,17-19,23H,12,14-15H2,1-11H3
InChIKeyBTVYUJFTGBJIKQ-UHFFFAOYSA-N
XLogP5.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate (CID 139633710) is methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate is COC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1CO.
What is the InChIKey of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate?
The InChIKey is BTVYUJFTGBJIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-17-12-16(13-20(24)25-7)18(15-23)19(14-17)27-29(10,11)22(4,5)6/h13,17-19,23H,12,14-15H2,1-11H3.
What are the key properties of methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate?
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate has a molecular weight of 444.76 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohexylidene]acetate is sourced from PubChem (CID 139633710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).