methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate

C13H22O4 — CID 134859883

IUPACmethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O4/c1-13(2,3)8-5-6-10(14)9(7-8)11(15)12(16)17-4/h8-9,11,15H,5-7H2,1-4H3/t8-,9+,11+/m0/s1
InChIKeyWJOQRMQLQYQAFM-IQJOONFLSA-N
MW242.31 g/mol
LogP1.55
Rot. Bonds2

About methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate

methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate (PubChem CID 134859883) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
PubChem CID134859883
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O4/c1-13(2,3)8-5-6-10(14)9(7-8)11(15)12(16)17-4/h8-9,11,15H,5-7H2,1-4H3/t8-,9+,11+/m0/s1
InChIKeyWJOQRMQLQYQAFM-IQJOONFLSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate (CID 134859883) is methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate is COC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
The InChIKey is WJOQRMQLQYQAFM-IQJOONFLSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2,3)8-5-6-10(14)9(7-8)11(15)12(16)17-4/h8-9,11,15H,5-7H2,1-4H3/t8-,9+,11+/m0/s1.
What are the key properties of methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate?
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate has a molecular weight of 242.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate is sourced from PubChem (CID 134859883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).