diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate

C28H50O4Si2 — CID 102384091

IUPACdiethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](C#C[Si](C)(C)C)CCC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H50O4Si2/c1-13-31-27(29)26(28(30)32-14-2)24(9)25(18-20-33(10,11)12)17-15-16-19-34(21(3)4,22(5)6)23(7)8/h21-26H,13-15,17H2,1-12H3/t24-,25-/m0/s1
InChIKeySWJVNRVSERWBMI-DQEYMECFSA-N
MW506.88 g/mol
LogP6.86
Rot. Bonds11

About diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate

diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate (PubChem CID 102384091) has the molecular formula C28H50O4Si2 and a molecular weight of 506.88 g/mol. Its IUPAC name is diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate
PubChem CID102384091
Molecular FormulaC28H50O4Si2
Molecular Weight506.88 g/mol
Exact Mass506.32
IUPAC Namediethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](C#C[Si](C)(C)C)CCC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C28H50O4Si2/c1-13-31-27(29)26(28(30)32-14-2)24(9)25(18-20-33(10,11)12)17-15-16-19-34(21(3)4,22(5)6)23(7)8/h21-26H,13-15,17H2,1-12H3/t24-,25-/m0/s1
InChIKeySWJVNRVSERWBMI-DQEYMECFSA-N
XLogP6.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4S)-9-trimethylsilylnona-1,2-dien-8-yn-4-yl]propanedioate
CID 134947378
Methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590117
Diethyl 6-tetradecynylmalonate
CID 129775647
2-Trimethylsilylethyl 2-methyl-5-oxo-2-(5-trimethylsilylpent-4-ynyl)cyclopentane-1-carboxylate
CID 155932455
Dimethyl 2-[5-[tert-butyl(dimethyl)silyl]oxypentyl]propanedioate
CID 57272697
Diethyl 2-(8-triethylsilyloctyl)propanedioate
CID 86200662
Diethyl 2-[10-[cyclohexyl(dimethyl)silyl]decyl]propanedioate
CID 86200675
Diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825
Diethyl 2-(10-trimethylsilyldecyl)propanedioate
CID 86200880
Di-tert-butyl 2-(5-((tert-butyl(dimethyl)silyl)oxy)pentyl)malonate
CID 86586487
Diethyl 2-(3-trimethoxysilylhexyl)propanedioate
CID 139605972
Diethyl 2-(6-trimethoxysilylhexyl)propanedioate
CID 139605973

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate (CID 102384091) is diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](C)[C@H](C#C[Si](C)(C)C)CCC#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate?
The InChIKey is SWJVNRVSERWBMI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H50O4Si2/c1-13-31-27(29)26(28(30)32-14-2)24(9)25(18-20-33(10,11)12)17-15-16-19-34(21(3)4,22(5)6)23(7)8/h21-26H,13-15,17H2,1-12H3/t24-,25-/m0/s1.
What are the key properties of diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate?
diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate has a molecular weight of 506.88 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,3R)-3-(2-trimethylsilylethynyl)-7-tri(propan-2-yl)silylhept-6-yn-2-yl]propanedioate is sourced from PubChem (CID 102384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).