methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate

C30H44O13Si — CID 102460744

About methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate

methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 102460744) has the molecular formula C30H44O13Si and a molecular weight of 640.76 g/mol. Its IUPAC name is methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
• PubChem CID: 102460744
• Molecular Formula: C30H44O13Si
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.26
• IUPAC Name: methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
• SMILES: COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H44O13Si/c1-17(31)37-16-24-25(38-18(2)32)26(39-19(3)33)27(40-20(4)34)29(42-24)41-23(28(35)36-8)15-21-11-13-22(14-12-21)43-44(9,10)30(5,6)7/h11-14,23-27,29H,15-16H2,1-10H3/t23?,24-,25+,26+,27-,29-/m1/s1
• InChIKey: XGURBLUXRALOIP-FLSAQAFBSA-N
• XLogP: 3.25
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The IUPAC name of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate (CID 102460744) is methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The canonical SMILES for methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate is COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The InChIKey is XGURBLUXRALOIP-FLSAQAFBSA-N. The full InChI is InChI=1S/C30H44O13Si/c1-17(31)37-16-24-25(38-18(2)32)26(39-19(3)33)27(40-20(4)34)29(42-24)41-23(28(35)36-8)15-21-11-13-22(14-12-21)43-44(9,10)30(5,6)7/h11-14,23-27,29H,15-16H2,1-10H3/t23?,24-,25+,26+,27-,29-/m1/s1.

What are the key properties of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 640.76 g/mol, XLogP of 3.25, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 102460744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).