(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile

C15H24ClNO4 — CID 10829324

IUPAC(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile
SMILESC[C@@H]1OC(C)(C)O[C@H]1C[C@]1(C#N)C[C@@H](CCl)OC(C)(C)O1
InChIInChI=1S/C15H24ClNO4/c1-10-12(20-13(2,3)18-10)7-15(9-17)6-11(8-16)19-14(4,5)21-15/h10-12H,6-8H2,1-5H3/t10-,11-,12-,15-/m0/s1
InChIKeyJEGVHAXHJNBGRC-ASHKBJFXSA-N
MW317.81 g/mol
LogP2.96
Rot. Bonds3

About (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile

(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile (PubChem CID 10829324) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile
PubChem CID10829324
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Name(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile
SMILESC[C@@H]1OC(C)(C)O[C@H]1C[C@]1(C#N)C[C@@H](CCl)OC(C)(C)O1
InChIInChI=1S/C15H24ClNO4/c1-10-12(20-13(2,3)18-10)7-15(9-17)6-11(8-16)19-14(4,5)21-15/h10-12H,6-8H2,1-5H3/t10-,11-,12-,15-/m0/s1
InChIKeyJEGVHAXHJNBGRC-ASHKBJFXSA-N
XLogP2.96
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile (CID 10829324) is (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile is C[C@@H]1OC(C)(C)O[C@H]1C[C@]1(C#N)C[C@@H](CCl)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
The InChIKey is JEGVHAXHJNBGRC-ASHKBJFXSA-N. The full InChI is InChI=1S/C15H24ClNO4/c1-10-12(20-13(2,3)18-10)7-15(9-17)6-11(8-16)19-14(4,5)21-15/h10-12H,6-8H2,1-5H3/t10-,11-,12-,15-/m0/s1.
What are the key properties of (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
(4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile has a molecular weight of 317.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-(chloromethyl)-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 10829324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).