methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate

C22H43ClO5Si — CID 140891098

About methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate

methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate (PubChem CID 140891098) has the molecular formula C22H43ClO5Si and a molecular weight of 451.12 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate
• PubChem CID: 140891098
• Molecular Formula: C22H43ClO5Si
• Molecular Weight: 451.12 g/mol
• Exact Mass: 450.26
• IUPAC Name: methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate
• SMILES: COC(=O)[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCl)C1OCCO1
• InChI: InChI=1S/C22H43ClO5Si/c1-16(15-17(2)20(24)25-6)19(28-29(7,8)22(3,4)5)18(11-9-10-12-23)21-26-13-14-27-21/h16-19,21H,9-15H2,1-8H3/t16-,17+,18+,19+/m0/s1
• InChIKey: VMPQMZCJPBPXFL-WJFTUGDTSA-N
• XLogP: 5.61
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.12
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate?

The IUPAC name of methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate (CID 140891098) is methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate?

The canonical SMILES for methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate is COC(=O)[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCl)C1OCCO1.

What is the InChIKey of methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate?

The InChIKey is VMPQMZCJPBPXFL-WJFTUGDTSA-N. The full InChI is InChI=1S/C22H43ClO5Si/c1-16(15-17(2)20(24)25-6)19(28-29(7,8)22(3,4)5)18(11-9-10-12-23)21-26-13-14-27-21/h16-19,21H,9-15H2,1-8H3/t16-,17+,18+,19+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate?

methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate has a molecular weight of 451.12 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-10-chloro-6-(1,3-dioxolan-2-yl)-2,4-dimethyldecanoate is sourced from PubChem (CID 140891098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).