methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate

C21H40O3Si — CID 53475417

About methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate

methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 53475417) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
• PubChem CID: 53475417
• Molecular Formula: C21H40O3Si
• Molecular Weight: 368.63 g/mol
• Exact Mass: 368.27
• IUPAC Name: methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC(C)=C[C@@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C21H40O3Si/c1-15(2)17(12-13-24-25(8,9)21(4,5)6)19-14-16(3)10-11-18(19)20(22)23-7/h14-15,17-19H,10-13H2,1-9H3/t17-,18-,19+/m0/s1
• InChIKey: FDJOAMUPRNKXJF-GBESFXJTSA-N
• XLogP: 5.82
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate (CID 53475417) is methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CCC(C)=C[C@@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(C)C.

What is the InChIKey of methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?

The InChIKey is FDJOAMUPRNKXJF-GBESFXJTSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-15(2)17(12-13-24-25(8,9)21(4,5)6)19-14-16(3)10-11-18(19)20(22)23-7/h14-15,17-19H,10-13H2,1-9H3/t17-,18-,19+/m0/s1.

What are the key properties of methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate?

methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 368.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S)-2-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-3-yl]-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53475417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).