methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

C20H38O3Si — CID 101050724

IUPACmethyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)CC(=O)OC
InChIInChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20+/m0/s1
InChIKeyLPPWNGGYSIOZDL-FXAWDEMLSA-N
MW354.61 g/mol
LogP5.86
Rot. Bonds7

About methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (PubChem CID 101050724) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
PubChem CID101050724
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namemethyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)CC(=O)OC
InChIInChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20+/m0/s1
InChIKeyLPPWNGGYSIOZDL-FXAWDEMLSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (CID 101050724) is methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is CCCCC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The InChIKey is LPPWNGGYSIOZDL-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-9-10-11-16-14-17(23-24(7,8)19(2,3)4)12-13-20(16,5)15-18(21)22-6/h14,17H,9-13,15H2,1-8H3/t17-,20+/m0/s1.
What are the key properties of methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate has a molecular weight of 354.61 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 101050724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).