methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate

C20H38O3Si — CID 157169563

IUPACmethyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate
SMILESCCC(CC)[C@H]1CC(C(=O)OC)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H38O3Si/c1-10-15(11-2)16-12-17(19(21)22-7)14(3)18(13-16)23-24(8,9)20(4,5)6/h15-16,18H,10-13H2,1-9H3/t16-,18-/m0/s1
InChIKeyJLSYRWCYTIVMOT-WMZOPIPTSA-N
MW354.61 g/mol
LogP5.71
Rot. Bonds6

About methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate

methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate (PubChem CID 157169563) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate
PubChem CID157169563
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namemethyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate
SMILESCCC(CC)[C@H]1CC(C(=O)OC)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H38O3Si/c1-10-15(11-2)16-12-17(19(21)22-7)14(3)18(13-16)23-24(8,9)20(4,5)6/h15-16,18H,10-13H2,1-9H3/t16-,18-/m0/s1
InChIKeyJLSYRWCYTIVMOT-WMZOPIPTSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate (CID 157169563) is methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate is CCC(CC)[C@H]1CC(C(=O)OC)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate?
The InChIKey is JLSYRWCYTIVMOT-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-10-15(11-2)16-12-17(19(21)22-7)14(3)18(13-16)23-24(8,9)20(4,5)6/h15-16,18H,10-13H2,1-9H3/t16-,18-/m0/s1.
What are the key properties of methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate?
methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate has a molecular weight of 354.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 157169563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).