2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid

C20H40O4Si2 — CID 68542742

IUPAC2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-16-11-15(13-18(21)22)12-17(14-16)24-26(9,10)20(4,5)6/h13,16-17H,11-12,14H2,1-10H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyXHZIFKQAVFMIRG-IAGOWNOFSA-N
MW400.71 g/mol
LogP5.96
Rot. Bonds5

About 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid

2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid (PubChem CID 68542742) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
PubChem CID68542742
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-16-11-15(13-18(21)22)12-17(14-16)24-26(9,10)20(4,5)6/h13,16-17H,11-12,14H2,1-10H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyXHZIFKQAVFMIRG-IAGOWNOFSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclohexyl]oxy-dimethylsilane
CID 11260225
tert-butyl-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane
CID 124630491
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexylidene]acetate
CID 11409489
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2,2-dihydroxyethenyl)oxan-2-one
CID 163922960
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 58858615
2-(3,5-dimethylcyclohexylidene)acetic acid
CID 64753598

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid?
The IUPAC name of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid (CID 68542742) is 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid?
The canonical SMILES for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=CC(=O)O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid?
The InChIKey is XHZIFKQAVFMIRG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-19(2,3)25(7,8)23-16-11-15(13-18(21)22)12-17(14-16)24-26(9,10)20(4,5)6/h13,16-17H,11-12,14H2,1-10H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid?
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid has a molecular weight of 400.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetic acid is sourced from PubChem (CID 68542742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).