methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate

C30H44O13Si — CID 100960536

About methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate

methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate (PubChem CID 100960536) 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-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate
• PubChem CID: 100960536
• Molecular Formula: C30H44O13Si
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.26
• IUPAC Name: methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate
• SMILES: COC(=O)C(Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@H]1O[C@H](C(O)C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
• InChI: InChI=1S/C30H44O13Si/c1-16(31)23(35)24-28(37,17(2)32)30(39,19(4)34)29(38,18(3)33)26(42-24)41-22(25(36)40-8)15-20-11-13-21(14-12-20)43-44(9,10)27(5,6)7/h11-14,22-24,26,35,37-39H,15H2,1-10H3/t22?,23?,24-,26+,28+,29+,30+/m1/s1
• InChIKey: UKPYFCRSXQXMRZ-NTKMJXPTSA-N
• XLogP: 0.81
• TPSA: 203.19 Ų
• H-Bond Donors: 4
• 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	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate?

The IUPAC name of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate (CID 100960536) is methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate?

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

What is the InChIKey of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate?

The InChIKey is UKPYFCRSXQXMRZ-NTKMJXPTSA-N. The full InChI is InChI=1S/C30H44O13Si/c1-16(31)23(35)24-28(37,17(2)32)30(39,19(4)34)29(38,18(3)33)26(42-24)41-22(25(36)40-8)15-20-11-13-21(14-12-20)43-44(9,10)27(5,6)7/h11-14,22-24,26,35,37-39H,15H2,1-10H3/t22?,23?,24-,26+,28+,29+,30+/m1/s1.

What are the key properties of methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate?

methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate has a molecular weight of 640.76 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 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-[(2R,3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 100960536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).