dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate

C19H36O6Si2 — CID 134946359

IUPACdimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate
SMILESCOC(=O)C#CC[C@@H](C)[C@@](O[Si](C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C19H36O6Si2/c1-15(13-12-14-16(20)22-5)19(17(21)23-6,24-26(7,8)9)25-27(10,11)18(2,3)4/h15H,13H2,1-11H3/t15-,19-/m1/s1
InChIKeyTWVZHEBAQORSFH-DNVCBOLYSA-N
MW416.66 g/mol
LogP3.93
Rot. Bonds7

About dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate

dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate (PubChem CID 134946359) has the molecular formula C19H36O6Si2 and a molecular weight of 416.66 g/mol. Its IUPAC name is dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate.

Molecular Properties

Compound Namedimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate
PubChem CID134946359
Molecular FormulaC19H36O6Si2
Molecular Weight416.66 g/mol
Exact Mass416.21
IUPAC Namedimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate
SMILESCOC(=O)C#CC[C@@H](C)[C@@](O[Si](C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C19H36O6Si2/c1-15(13-12-14-16(20)22-5)19(17(21)23-6,24-26(7,8)9)25-27(10,11)18(2,3)4/h15H,13H2,1-11H3/t15-,19-/m1/s1
InChIKeyTWVZHEBAQORSFH-DNVCBOLYSA-N
XLogP3.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate?
The IUPAC name of dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate (CID 134946359) is dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate.
What is the SMILES notation for dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate?
The canonical SMILES for dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate is COC(=O)C#CC[C@@H](C)[C@@](O[Si](C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate?
The InChIKey is TWVZHEBAQORSFH-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H36O6Si2/c1-15(13-12-14-16(20)22-5)19(17(21)23-6,24-26(7,8)9)25-27(10,11)18(2,3)4/h15H,13H2,1-11H3/t15-,19-/m1/s1.
What are the key properties of dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate?
dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate has a molecular weight of 416.66 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-trimethylsilyloxyhept-2-ynedioate is sourced from PubChem (CID 134946359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).