methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate

C40H47O8Si+ — CID 59531315

About methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate

methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate (PubChem CID 59531315) has the molecular formula C40H47O8Si+ and a molecular weight of 683.89 g/mol. Its IUPAC name is methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate
• PubChem CID: 59531315
• Molecular Formula: C40H47O8Si+
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.30
• IUPAC Name: methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate
• SMILES: COC(=O)C(O[Si](C)(C)C)[C+]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C40H47O8Si/c1-42-40(41)39(48-49(2,3)4)38-37(46-28-33-23-15-8-16-24-33)36(45-27-32-21-13-7-14-22-32)35(44-26-31-19-11-6-12-20-31)34(47-38)29-43-25-30-17-9-5-10-18-30/h5-24,34-37,39H,25-29H2,1-4H3/q+1/t34?,35-,36-,37?,39?/m1/s1
• InChIKey: CVAVVNMUCWJLDG-NJKPYQJFSA-N
• XLogP: 7.28
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?

The IUPAC name of methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate (CID 59531315) is methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate.

What is the SMILES notation for methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?

The canonical SMILES for methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate is COC(=O)C(O[Si](C)(C)C)[C+]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?

The InChIKey is CVAVVNMUCWJLDG-NJKPYQJFSA-N. The full InChI is InChI=1S/C40H47O8Si/c1-42-40(41)39(48-49(2,3)4)38-37(46-28-33-23-15-8-16-24-33)36(45-27-32-21-13-7-14-22-32)35(44-26-31-19-11-6-12-20-31)34(47-38)29-43-25-30-17-9-5-10-18-30/h5-24,34-37,39H,25-29H2,1-4H3/q+1/t34?,35-,36-,37?,39?/m1/s1.

What are the key properties of methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate?

methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate has a molecular weight of 683.89 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-trimethylsilyloxy-2-[(3R,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyran-6-ylium-6-yl]acetate is sourced from PubChem (CID 59531315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).