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

C23H35ClN2O6 — CID 10766778

IUPAC(4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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](C[C@]2(C#N)C[C@@H](CCl)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C23H35ClN2O6/c1-15-18(30-19(2,3)27-15)11-23(14-26)9-16(28-20(4,5)32-23)8-22(13-25)10-17(12-24)29-21(6,7)31-22/h15-18H,8-12H2,1-7H3/t15-,16+,17-,18-,22+,23-/m0/s1
InChIKeyZPZVPWVLDNRFOY-SLESKYFSSA-N
MW470.99 g/mol
LogP4.15
Rot. Bonds5

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

(4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile (PubChem CID 10766778) has the molecular formula C23H35ClN2O6 and a molecular weight of 470.99 g/mol. Its IUPAC name is (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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(4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile
PubChem CID10766778
Molecular FormulaC23H35ClN2O6
Molecular Weight470.99 g/mol
Exact Mass470.22
IUPAC Name(4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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](C[C@]2(C#N)C[C@@H](CCl)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C23H35ClN2O6/c1-15-18(30-19(2,3)27-15)11-23(14-26)9-16(28-20(4,5)32-23)8-22(13-25)10-17(12-24)29-21(6,7)31-22/h15-18H,8-12H2,1-7H3/t15-,16+,17-,18-,22+,23-/m0/s1
InChIKeyZPZVPWVLDNRFOY-SLESKYFSSA-N
XLogP4.15
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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 (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile (CID 10766778) is (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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 (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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 (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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](C[C@]2(C#N)C[C@@H](CCl)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
The InChIKey is ZPZVPWVLDNRFOY-SLESKYFSSA-N. The full InChI is InChI=1S/C23H35ClN2O6/c1-15-18(30-19(2,3)27-15)11-23(14-26)9-16(28-20(4,5)32-23)8-22(13-25)10-17(12-24)29-21(6,7)31-22/h15-18H,8-12H2,1-7H3/t15-,16+,17-,18-,22+,23-/m0/s1.
What are the key properties of (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-4-[[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dioxane-4-carbonitrile?
(4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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 470.99 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[[(4R,6S)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-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 10766778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).