cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate

C19H28O3Si — CID 90243908

IUPACcis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
SMILESC#C[C@@]1(C(=O)OC)C(=O)CCC(C)(C)[C@@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C19H28O3Si/c1-8-19(17(21)22-4)15(11-9-10-14-23(5,6)7)18(2,3)13-12-16(19)20/h1,15H,9,11-13H2,2-7H3/t15-,19-/m0/s1
InChIKeyVTSXLXXUXWVUGM-KXBFYZLASA-N
MW332.52 g/mol
LogP3.45
Rot. Bonds3

About cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate

cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate (PubChem CID 90243908) has the molecular formula C19H28O3Si and a molecular weight of 332.52 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
PubChem CID90243908
Molecular FormulaC19H28O3Si
Molecular Weight332.52 g/mol
Exact Mass332.18
IUPAC Namecis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
SMILESC#C[C@@]1(C(=O)OC)C(=O)CCC(C)(C)[C@@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C19H28O3Si/c1-8-19(17(21)22-4)15(11-9-10-14-23(5,6)7)18(2,3)13-12-16(19)20/h1,15H,9,11-13H2,2-7H3/t15-,19-/m0/s1
InChIKeyVTSXLXXUXWVUGM-KXBFYZLASA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate (CID 90243908) is cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate is C#C[C@@]1(C(=O)OC)C(=O)CCC(C)(C)[C@@H]1CCC#C[Si](C)(C)C.
What is the InChIKey of cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
The InChIKey is VTSXLXXUXWVUGM-KXBFYZLASA-N. The full InChI is InChI=1S/C19H28O3Si/c1-8-19(17(21)22-4)15(11-9-10-14-23(5,6)7)18(2,3)13-12-16(19)20/h1,15H,9,11-13H2,2-7H3/t15-,19-/m0/s1.
What are the key properties of cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate has a molecular weight of 332.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 90243908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).