trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

C24H48O4Si2 — CID 10671515

IUPACtrans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C24H48O4Si2/c1-9-29(10-2,11-3)16-15-20-17-24(22(25)27-7,23(26)28-8)18-21(20)19-30(12-4,13-5)14-6/h20-21H,9-19H2,1-8H3/t20-,21+/m1/s1
InChIKeyKHARSQHQJDXYMX-RTWAWAEBSA-N
MW456.82 g/mol
LogP6.75
Rot. Bonds13

About trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10671515) has the molecular formula C24H48O4Si2 and a molecular weight of 456.82 g/mol. Its IUPAC name is trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10671515
Molecular FormulaC24H48O4Si2
Molecular Weight456.82 g/mol
Exact Mass456.31
IUPAC Nametrans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C24H48O4Si2/c1-9-29(10-2,11-3)16-15-20-17-24(22(25)27-7,23(26)28-8)18-21(20)19-30(12-4,13-5)14-6/h20-21H,9-19H2,1-8H3/t20-,21+/m1/s1
InChIKeyKHARSQHQJDXYMX-RTWAWAEBSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.82
LogP ≤ 56.75
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

trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
trans-dimethyl (3R,4R)-3-ethyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101039601
trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10500383
trans-dimethyl (3S,4S)-3-ethyl-4-(4-triethylsilylbutyl)cyclopentane-1,1-dicarboxylate
CID 177499178
cis-dimethyl (3S,4R)-3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101176905
dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate
CID 10691336
diethyl 3-ethyl-4-(triethylsilylmethyl)cyclohexane-1,1-dicarboxylate
CID 101010846
dimethyl 3-methyl-4-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
CID 101154653
trans-dimethyl (3S,4S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1,1-dicarboxylate
CID 177481584
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
cis-dimethyl (3R,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 11783022
trans-dimethyl (3S,4S)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octyl]cyclopentane-1,1-dicarboxylate
CID 177405370

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 10671515) is trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is CC[Si](CC)(CC)CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C[Si](CC)(CC)CC.
What is the InChIKey of trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is KHARSQHQJDXYMX-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H48O4Si2/c1-9-29(10-2,11-3)16-15-20-17-24(22(25)27-7,23(26)28-8)18-21(20)19-30(12-4,13-5)14-6/h20-21H,9-19H2,1-8H3/t20-,21+/m1/s1.
What are the key properties of trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 456.82 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10671515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).