methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate

C29H54O7Si — CID 22844351

About methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate

methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate (PubChem CID 22844351) has the molecular formula C29H54O7Si and a molecular weight of 542.83 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate
• PubChem CID: 22844351
• Molecular Formula: C29H54O7Si
• Molecular Weight: 542.83 g/mol
• Exact Mass: 542.36
• IUPAC Name: methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate
• SMILES: CCCCCC1(CCC2C(OC3CCCCO3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)OC)OCCO1
• InChI: InChI=1S/C29H54O7Si/c1-8-9-11-15-29(33-18-19-34-29)16-14-22-23(20-26(30)31-5)25(36-37(6,7)28(2,3)4)21-24(22)35-27-13-10-12-17-32-27/h22-25,27H,8-21H2,1-7H3/t22?,23-,24?,25+,27?/m0/s1
• InChIKey: YOGBGMLXUFLAQD-GHRUZZEOSA-N
• XLogP: 6.59
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate (CID 22844351) is methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate is CCCCCC1(CCC2C(OC3CCCCO3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)OC)OCCO1.

What is the InChIKey of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate?

The InChIKey is YOGBGMLXUFLAQD-GHRUZZEOSA-N. The full InChI is InChI=1S/C29H54O7Si/c1-8-9-11-15-29(33-18-19-34-29)16-14-22-23(20-26(30)31-5)25(36-37(6,7)28(2,3)4)21-24(22)35-27-13-10-12-17-32-27/h22-25,27H,8-21H2,1-7H3/t22?,23-,24?,25+,27?/m0/s1.

What are the key properties of methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate?

methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate has a molecular weight of 542.83 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 22844351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).