cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

C21H40O4Si — CID 10548102

IUPACcis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CC)[C@H](C[Si](CC)(CC)CC)C1C
InChIInChI=1S/C21H40O4Si/c1-8-17-14-21(19(22)24-9-2,20(23)25-10-3)16(7)18(17)15-26(11-4,12-5)13-6/h16-18H,8-15H2,1-7H3/t16?,17-,18-/m1/s1
InChIKeyFCLZZZALXQPMRR-UKKPGEIXSA-N
MW384.63 g/mol
LogP5.29
Rot. Bonds10

About cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10548102) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10548102
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Namecis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CC)[C@H](C[Si](CC)(CC)CC)C1C
InChIInChI=1S/C21H40O4Si/c1-8-17-14-21(19(22)24-9-2,20(23)25-10-3)16(7)18(17)15-26(11-4,12-5)13-6/h16-18H,8-15H2,1-7H3/t16?,17-,18-/m1/s1
InChIKeyFCLZZZALXQPMRR-UKKPGEIXSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 10548102) is cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](CC)[C@H](C[Si](CC)(CC)CC)C1C.
What is the InChIKey of cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is FCLZZZALXQPMRR-UKKPGEIXSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-8-17-14-21(19(22)24-9-2,20(23)25-10-3)16(7)18(17)15-26(11-4,12-5)13-6/h16-18H,8-15H2,1-7H3/t16?,17-,18-/m1/s1.
What are the key properties of cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 384.63 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10548102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).