methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate

C13H21NO4 — CID 102297520

IUPACmethyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate
SMILESCCC[C@H]1[C@H](CO)CC[C@@H](O)[C@]1(C#N)C(=O)OC
InChIInChI=1S/C13H21NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h9-11,15-16H,3-7H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyINJCHYFKRINNHO-MEWQQHAOSA-N
MW255.31 g/mol
LogP0.85
Rot. Bonds4

About methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate

methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate (PubChem CID 102297520) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate
PubChem CID102297520
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate
SMILESCCC[C@H]1[C@H](CO)CC[C@@H](O)[C@]1(C#N)C(=O)OC
InChIInChI=1S/C13H21NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h9-11,15-16H,3-7H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyINJCHYFKRINNHO-MEWQQHAOSA-N
XLogP0.85
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate (CID 102297520) is methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate is CCC[C@H]1[C@H](CO)CC[C@@H](O)[C@]1(C#N)C(=O)OC.
What is the InChIKey of methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate?
The InChIKey is INJCHYFKRINNHO-MEWQQHAOSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-10-9(7-15)5-6-11(16)13(10,8-14)12(17)18-2/h9-11,15-16H,3-7H2,1-2H3/t9-,10-,11+,13+/m0/s1.
What are the key properties of methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate?
methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,6R)-1-cyano-6-hydroxy-3-(hydroxymethyl)-2-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 102297520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).