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

C19H34O6Si — CID 10500383

IUPACtrans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC(=O)OC
InChIInChI=1S/C19H34O6Si/c1-7-26(8-2,9-3)13-15-12-19(17(21)24-5,18(22)25-6)11-14(15)10-16(20)23-4/h14-15H,7-13H2,1-6H3/t14-,15+/m1/s1
InChIKeyBOILQZJLPBIFAI-CABCVRRESA-N
MW386.56 g/mol
LogP3.42
Rot. Bonds9

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

trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 10500383) has the molecular formula C19H34O6Si and a molecular weight of 386.56 g/mol. Its IUPAC name is trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID10500383
Molecular FormulaC19H34O6Si
Molecular Weight386.56 g/mol
Exact Mass386.21
IUPAC Nametrans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC(=O)OC
InChIInChI=1S/C19H34O6Si/c1-7-26(8-2,9-3)13-15-12-19(17(21)24-5,18(22)25-6)11-14(15)10-16(20)23-4/h14-15H,7-13H2,1-6H3/t14-,15+/m1/s1
InChIKeyBOILQZJLPBIFAI-CABCVRRESA-N
XLogP3.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 (3R,4R)-3-ethyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101039601
trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10671515
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
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
dimethyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-tris(trimethylsilyl)silylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10745132
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
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 10500383) is trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is CC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1CC(=O)OC.
What is the InChIKey of trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is BOILQZJLPBIFAI-CABCVRRESA-N. The full InChI is InChI=1S/C19H34O6Si/c1-7-26(8-2,9-3)13-15-12-19(17(21)24-5,18(22)25-6)11-14(15)10-16(20)23-4/h14-15H,7-13H2,1-6H3/t14-,15+/m1/s1.
What are the key properties of trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 386.56 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10500383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).