methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate

C41H68O13Si — CID 134941382

About methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate

methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate (PubChem CID 134941382) has the molecular formula C41H68O13Si and a molecular weight of 797.07 g/mol. Its IUPAC name is methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
• PubChem CID: 134941382
• Molecular Formula: C41H68O13Si
• Molecular Weight: 797.07 g/mol
• Exact Mass: 796.44
• IUPAC Name: methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
• SMILES: COC(=O)C[C@@H]1O[C@](O)(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O)[C@H]1C(=O)OC
• InChI: InChI=1S/C41H68O13Si/c1-38(2,3)55(10,11)54-32(18-17-28-21-29(50-39(4,5)49-28)19-20-48-26-27-15-13-12-14-16-27)33-22-30(51-40(6,7)52-33)24-41(45)25-31(42)36(37(44)47-9)34(53-41)23-35(43)46-8/h12-16,28-34,36,42,45H,17-26H2,1-11H3/t28-,29+,30+,31+,32-,33-,34+,36-,41-/m1/s1
• InChIKey: IVLXDCNLHWCILU-HTDBQLAESA-N
• XLogP: 6.17
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate?

The IUPAC name of methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate (CID 134941382) is methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate?

The canonical SMILES for methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate is COC(=O)C[C@@H]1O[C@](O)(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O)[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate?

The InChIKey is IVLXDCNLHWCILU-HTDBQLAESA-N. The full InChI is InChI=1S/C41H68O13Si/c1-38(2,3)55(10,11)54-32(18-17-28-21-29(50-39(4,5)49-28)19-20-48-26-27-15-13-12-14-16-27)33-22-30(51-40(6,7)52-33)24-41(45)25-31(42)36(37(44)47-9)34(53-41)23-35(43)46-8/h12-16,28-34,36,42,45H,17-26H2,1-11H3/t28-,29+,30+,31+,32-,33-,34+,36-,41-/m1/s1.

What are the key properties of methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate?

methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate has a molecular weight of 797.07 g/mol, XLogP of 6.17, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S,6S)-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate is sourced from PubChem (CID 134941382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).