dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate

C11H15NO5 — CID 11230213

IUPACdimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)[C@@H](C#N)C[C@H]1C(=O)OC
InChIInChI=1S/C11H15NO5/c1-16-10(14)7-3-6(5-12)9(13)4-8(7)11(15)17-2/h6-9,13H,3-4H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyUSLQWXORFOXGBX-HXFLIBJXSA-N
MW241.24 g/mol
LogP-0.14
Rot. Bonds2

About dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate

dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate (PubChem CID 11230213) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate
PubChem CID11230213
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namedimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)[C@@H](C#N)C[C@H]1C(=O)OC
InChIInChI=1S/C11H15NO5/c1-16-10(14)7-3-6(5-12)9(13)4-8(7)11(15)17-2/h6-9,13H,3-4H2,1-2H3/t6-,7-,8+,9+/m1/s1
InChIKeyUSLQWXORFOXGBX-HXFLIBJXSA-N
XLogP-0.14
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate (CID 11230213) is dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](O)[C@@H](C#N)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate?
The InChIKey is USLQWXORFOXGBX-HXFLIBJXSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-10(14)7-3-6(5-12)9(13)4-8(7)11(15)17-2/h6-9,13H,3-4H2,1-2H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate?
dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate has a molecular weight of 241.24 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4R,5S)-4-cyano-5-hydroxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11230213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).