methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate

C22H40O3Si — CID 101050726

About methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate

methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate (PubChem CID 101050726) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate
• PubChem CID: 101050726
• Molecular Formula: C22H40O3Si
• Molecular Weight: 380.65 g/mol
• Exact Mass: 380.27
• IUPAC Name: methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate
• SMILES: COC(=O)C[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C=C1CCC=C(C)C
• InChI: InChI=1S/C22H40O3Si/c1-17(2)11-10-12-18-15-19(25-26(8,9)21(3,4)5)13-14-22(18,6)16-20(23)24-7/h11,15,19H,10,12-14,16H2,1-9H3/t19-,22+/m0/s1
• InChIKey: UAYQNSUBQLUAFA-SIKLNZKXSA-N
• XLogP: 6.41
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.65
LogP ≤ 5	6.41
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 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate?

The IUPAC name of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate (CID 101050726) is methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate is COC(=O)C[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C=C1CCC=C(C)C.

What is the InChIKey of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate?

The InChIKey is UAYQNSUBQLUAFA-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-17(2)11-10-12-18-15-19(25-26(8,9)21(3,4)5)13-14-22(18,6)16-20(23)24-7/h11,15,19H,10,12-14,16H2,1-9H3/t19-,22+/m0/s1.

What are the key properties of methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate?

methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate has a molecular weight of 380.65 g/mol, XLogP of 6.41, 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)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 101050726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).