methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate

C25H52O6Si2 — CID 174135254

IUPACmethyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate
SMILESCC[Si](CC)(CC)OCC1O[C@@H](OCCCC(=O)OC)C(O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H52O6Si2/c1-10-32(11-2,12-3)29-19-22-20(7)21(8)24(31-33(13-4,14-5)15-6)25(30-22)28-18-16-17-23(26)27-9/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22?,24?,25+/m0/s1
InChIKeyOVNVCNQJDKMQIJ-YJNYXGCFSA-N
MW504.86 g/mol
LogP6.37
Rot. Bonds16

About methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate

methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate (PubChem CID 174135254) has the molecular formula C25H52O6Si2 and a molecular weight of 504.86 g/mol. Its IUPAC name is methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate
PubChem CID174135254
Molecular FormulaC25H52O6Si2
Molecular Weight504.86 g/mol
Exact Mass504.33
IUPAC Namemethyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate
SMILESCC[Si](CC)(CC)OCC1O[C@@H](OCCCC(=O)OC)C(O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H52O6Si2/c1-10-32(11-2,12-3)29-19-22-20(7)21(8)24(31-33(13-4,14-5)15-6)25(30-22)28-18-16-17-23(26)27-9/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22?,24?,25+/m0/s1
InChIKeyOVNVCNQJDKMQIJ-YJNYXGCFSA-N
XLogP6.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate?
The IUPAC name of methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate (CID 174135254) is methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate.
What is the SMILES notation for methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate?
The canonical SMILES for methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate is CC[Si](CC)(CC)OCC1O[C@@H](OCCCC(=O)OC)C(O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate?
The InChIKey is OVNVCNQJDKMQIJ-YJNYXGCFSA-N. The full InChI is InChI=1S/C25H52O6Si2/c1-10-32(11-2,12-3)29-19-22-20(7)21(8)24(31-33(13-4,14-5)15-6)25(30-22)28-18-16-17-23(26)27-9/h20-22,24-25H,10-19H2,1-9H3/t20-,21-,22?,24?,25+/m0/s1.
What are the key properties of methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate?
methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate has a molecular weight of 504.86 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4S,5S)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxybutanoate is sourced from PubChem (CID 174135254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).