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

C24H36Cl2N2O6 — CID 54608539

IUPAC(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)OC(C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)C[C@@H](C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)O1
InChIInChI=1S/C24H36Cl2N2O6/c1-20(2)29-16(8-23(14-27)10-18(12-25)31-21(3,4)33-23)7-17(30-20)9-24(15-28)11-19(13-26)32-22(5,6)34-24/h16-19H,7-13H2,1-6H3/t16-,17?,18+,19+,23+,24+/m0/s1
InChIKeyQRQJMYPKSQCRNW-OKJKAMIVSA-N
MW519.47 g/mol
LogP4.76
Rot. Bonds6

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

(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (PubChem CID 54608539) has the molecular formula C24H36Cl2N2O6 and a molecular weight of 519.47 g/mol. Its IUPAC name is (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
PubChem CID54608539
Molecular FormulaC24H36Cl2N2O6
Molecular Weight519.47 g/mol
Exact Mass518.20
IUPAC Name(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
SMILESCC1(C)OC(C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)C[C@@H](C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)O1
InChIInChI=1S/C24H36Cl2N2O6/c1-20(2)29-16(8-23(14-27)10-18(12-25)31-21(3,4)33-23)7-17(30-20)9-24(15-28)11-19(13-26)32-22(5,6)34-24/h16-19H,7-13H2,1-6H3/t16-,17?,18+,19+,23+,24+/m0/s1
InChIKeyQRQJMYPKSQCRNW-OKJKAMIVSA-N
XLogP4.76
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile (CID 54608539) is (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is CC1(C)OC(C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)C[C@@H](C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)O1.
What is the InChIKey of (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
The InChIKey is QRQJMYPKSQCRNW-OKJKAMIVSA-N. The full InChI is InChI=1S/C24H36Cl2N2O6/c1-20(2)29-16(8-23(14-27)10-18(12-25)31-21(3,4)33-23)7-17(30-20)9-24(15-28)11-19(13-26)32-22(5,6)34-24/h16-19H,7-13H2,1-6H3/t16-,17?,18+,19+,23+,24+/m0/s1.
What are the key properties of (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile?
(4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile has a molecular weight of 519.47 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(chloromethyl)-4-[[(6S)-6-[[(4R,6R)-6-(chloromethyl)-4-cyano-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 54608539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).