dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate

C23H48O4Si4 — CID 139056514

IUPACdimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H](C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1
InChIInChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+/t20-/m1/s1
InChIKeyLUGWGRLNMLOFIY-LFNFIXQYSA-N
MW500.98 g/mol
LogP5.94
Rot. Bonds7

About dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate

dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate (PubChem CID 139056514) has the molecular formula C23H48O4Si4 and a molecular weight of 500.98 g/mol. Its IUPAC name is dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
PubChem CID139056514
Molecular FormulaC23H48O4Si4
Molecular Weight500.98 g/mol
Exact Mass500.26
IUPAC Namedimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H](C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1
InChIInChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+/t20-/m1/s1
InChIKeyLUGWGRLNMLOFIY-LFNFIXQYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.94
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'}

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Related Compounds

diethyl 2-[(3E)-3-(trimethylsilylmethylidene)nonan-2-yl]propanedioate
CID 10992304
dimethyl (5E)-3-methyl-4-methylidene-5-(trimethylsilylmethylidene)cyclohexane-1,1-dicarboxylate
CID 134981887
dimethyl (4E)-3-(2-methyl-4-trimethylsilylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10699334
cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate
CID 42611694
dimethyl (3E)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate
CID 100973021
Dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 101192033
dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexane-1,1-dicarboxylate
CID 101738779
dimethyl (3R)-3-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]-4-methylidenecyclohexane-1,1-dicarboxylate
CID 102076886
dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cycloheptane-1,1-dicarboxylate
CID 102374230
dimethyl (5Z)-3-methyl-4-methylidene-5-(trimethylsilylmethylidene)cyclohexane-1,1-dicarboxylate
CID 102377352
dimethyl (2S)-2-[(Z)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexane-1,1-dicarboxylate
CID 177386003
diethyl (1S,5Z,6S)-5-(trimethylsilylmethylidene)bicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177459580

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate (CID 139056514) is dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H](C(C)C)/C(=C/[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C1.
What is the InChIKey of dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
The InChIKey is LUGWGRLNMLOFIY-LFNFIXQYSA-N. The full InChI is InChI=1S/C23H48O4Si4/c1-18(2)20-14-15-23(21(24)26-3,22(25)27-4)16-19(20)17-31(28(5,6)7,29(8,9)10)30(11,12)13/h17-18,20H,14-16H2,1-13H3/b19-17+/t20-/m1/s1.
What are the key properties of dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate?
dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3E,4R)-4-propan-2-yl-3-[tris(trimethylsilyl)silylmethylidene]cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 139056514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).