[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate

C25H40O9Si — CID 100915641

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H40O9Si/c1-14(2)35(15(3)4,16(5)6)12-11-21-23(31-18(8)27)25(33-20(10)29)24(32-19(9)28)22(34-21)13-30-17(7)26/h14-16,21-25H,13H2,1-10H3/t21?,22-,23+,24-,25-/m1/s1
InChIKeyZQNCBRLRCLVYRW-WNMCAHLPSA-N
MW512.67 g/mol
LogP3.33
Rot. Bonds8

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate (PubChem CID 100915641) has the molecular formula C25H40O9Si and a molecular weight of 512.67 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate
PubChem CID100915641
Molecular FormulaC25H40O9Si
Molecular Weight512.67 g/mol
Exact Mass512.24
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H40O9Si/c1-14(2)35(15(3)4,16(5)6)12-11-21-23(31-18(8)27)25(33-20(10)29)24(32-19(9)28)22(34-21)13-30-17(7)26/h14-16,21-25H,13H2,1-10H3/t21?,22-,23+,24-,25-/m1/s1
InChIKeyZQNCBRLRCLVYRW-WNMCAHLPSA-N
XLogP3.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate (CID 100915641) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate?
The InChIKey is ZQNCBRLRCLVYRW-WNMCAHLPSA-N. The full InChI is InChI=1S/C25H40O9Si/c1-14(2)35(15(3)4,16(5)6)12-11-21-23(31-18(8)27)25(33-20(10)29)24(32-19(9)28)22(34-21)13-30-17(7)26/h14-16,21-25H,13H2,1-10H3/t21?,22-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate has a molecular weight of 512.67 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-tri(propan-2-yl)silylethynyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 100915641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).