[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

C33H54O11Si — CID 146168302

IUPAC[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC1(C#C[Si](C)(C)C)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C33H54O11Si/c1-20(34)43-33(17-18-45(14,15)16)24(42-28(38)32(11,12)13)23(41-27(37)31(8,9)10)22(40-26(36)30(5,6)7)21(44-33)19-39-25(35)29(2,3)4/h21-24H,19H2,1-16H3/t21-,22-,23+,24-,33?/m1/s1
InChIKeySKYVOEKLTIKITO-UVNZDDFHSA-N
MW654.87 g/mol
LogP4.99
Rot. Bonds6

About [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 146168302) has the molecular formula C33H54O11Si and a molecular weight of 654.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID146168302
Molecular FormulaC33H54O11Si
Molecular Weight654.87 g/mol
Exact Mass654.34
IUPAC Name[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)OC1(C#C[Si](C)(C)C)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C33H54O11Si/c1-20(34)43-33(17-18-45(14,15)16)24(42-28(38)32(11,12)13)23(41-27(37)31(8,9)10)22(40-26(36)30(5,6)7)21(44-33)19-39-25(35)29(2,3)4/h21-24H,19H2,1-16H3/t21-,22-,23+,24-,33?/m1/s1
InChIKeySKYVOEKLTIKITO-UVNZDDFHSA-N
XLogP4.99
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 146168302) is [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)OC1(C#C[Si](C)(C)C)O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SKYVOEKLTIKITO-UVNZDDFHSA-N. The full InChI is InChI=1S/C33H54O11Si/c1-20(34)43-33(17-18-45(14,15)16)24(42-28(38)32(11,12)13)23(41-27(37)31(8,9)10)22(40-26(36)30(5,6)7)21(44-33)19-39-25(35)29(2,3)4/h21-24H,19H2,1-16H3/t21-,22-,23+,24-,33?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 654.87 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-acetyloxy-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).