[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate

C29H52O13Si — CID 163263260

About [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate

[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate (PubChem CID 163263260) has the molecular formula C29H52O13Si and a molecular weight of 636.81 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate
• PubChem CID: 163263260
• Molecular Formula: C29H52O13Si
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.32
• IUPAC Name: [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]1(COCCOCCOCCO[Si](C(C)C)(C(C)C)C(C)C)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H52O13Si/c1-19(2)43(20(3)4,21(5)6)38-16-15-35-12-11-34-13-14-36-17-29(18-37-22(7)30)27(40-24(9)32)26(39-23(8)31)28(42-29)41-25(10)33/h19-21,26-28H,11-18H2,1-10H3/t26-,27+,28?,29-/m1/s1
• InChIKey: MSEKFRMJQAPMKR-WAAVWZAJSA-N
• XLogP: 3.31
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	3.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate (CID 163263260) is [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(COCCOCCOCCO[Si](C(C)C)(C(C)C)C(C)C)OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate?

The InChIKey is MSEKFRMJQAPMKR-WAAVWZAJSA-N. The full InChI is InChI=1S/C29H52O13Si/c1-19(2)43(20(3)4,21(5)6)38-16-15-35-12-11-34-13-14-36-17-29(18-37-22(7)30)27(40-24(9)32)26(39-23(8)31)28(42-29)41-25(10)33/h19-21,26-28H,11-18H2,1-10H3/t26-,27+,28?,29-/m1/s1.

What are the key properties of [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate?

[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate has a molecular weight of 636.81 g/mol, XLogP of 3.31, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 163263260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).