cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

C16H30O4Si — CID 11243948

IUPACcis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(7,8)20-12-10-9-11(17)13(14(18)19-6)16(12,4)5/h12-13H,9-10H2,1-8H3/t12-,13+/m1/s1
InChIKeyXUTKBIOMSSOBKB-OLZOCXBDSA-N
MW314.50 g/mol
LogP3.56
Rot. Bonds3

About cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate (PubChem CID 11243948) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
PubChem CID11243948
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namecis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C16H30O4Si/c1-15(2,3)21(7,8)20-12-10-9-11(17)13(14(18)19-6)16(12,4)5/h12-13H,9-10H2,1-8H3/t12-,13+/m1/s1
InChIKeyXUTKBIOMSSOBKB-OLZOCXBDSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.56
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-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate (CID 11243948) is cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate is COC(=O)[C@@H]1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is XUTKBIOMSSOBKB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-15(2,3)21(7,8)20-12-10-9-11(17)13(14(18)19-6)16(12,4)5/h12-13H,9-10H2,1-8H3/t12-,13+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11243948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).