trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

C21H40O4Si — CID 102006866

IUPACtrans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C21H40O4Si/c1-7-11-12-13-17-14-21(19(22)24-5,20(23)25-6)15-18(17)16-26(8-2,9-3)10-4/h17-18H,7-16H2,1-6H3/t17-,18+/m0/s1
InChIKeyQLAXXPGBPJKMHM-ZWKOTPCHSA-N
MW384.63 g/mol
LogP5.43
Rot. Bonds11

About trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 102006866) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID102006866
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Nametrans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCCCC[C@H]1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C[Si](CC)(CC)CC
InChIInChI=1S/C21H40O4Si/c1-7-11-12-13-17-14-21(19(22)24-5,20(23)25-6)15-18(17)16-26(8-2,9-3)10-4/h17-18H,7-16H2,1-6H3/t17-,18+/m0/s1
InChIKeyQLAXXPGBPJKMHM-ZWKOTPCHSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10671515
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
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 3-methyl-4-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
CID 101154653
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
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 12033471
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 102006866) is trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is CCCCC[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,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is QLAXXPGBPJKMHM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-7-11-12-13-17-14-21(19(22)24-5,20(23)25-6)15-18(17)16-26(8-2,9-3)10-4/h17-18H,7-16H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 384.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102006866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).