[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate

C31H35NO5 — CID 11656295

IUPAC[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C31H35NO5/c1-31(2,3)30(33)37-28(23-34-20-24-13-7-4-8-14-24)29(36-22-26-17-11-6-12-18-26)27(19-32)35-21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29+/m1/s1
InChIKeyCIYAQNCZTQLYPZ-NLDZOOGBSA-N
MW501.62 g/mol
LogP5.86
Rot. Bonds13

About [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate

[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11656295) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate
PubChem CID11656295
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C31H35NO5/c1-31(2,3)30(33)37-28(23-34-20-24-13-7-4-8-14-24)29(36-22-26-17-11-6-12-18-26)27(19-32)35-21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29+/m1/s1
InChIKeyCIYAQNCZTQLYPZ-NLDZOOGBSA-N
XLogP5.86
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-phenylprop-2-enoate
CID 162674478
[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] acetate
CID 162676300
[(2S,3S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440775
[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 10885778
Ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate
CID 34056204
[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 44414049
[(2R,3S,4S,5R,6R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44414213
[(2S,3S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 44440778
ethyl 2-[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 14628822
[(2S,3R,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 59491281
[(2S,3R,4R,5S,6S)-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 164929060
[(2R,3R,4S,5S)-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 170239659

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate (CID 11656295) is [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C#N)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is CIYAQNCZTQLYPZ-NLDZOOGBSA-N. The full InChI is InChI=1S/C31H35NO5/c1-31(2,3)30(33)37-28(23-34-20-24-13-7-4-8-14-24)29(36-22-26-17-11-6-12-18-26)27(19-32)35-21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate?
[(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 501.62 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-cyano-1,3,4-tris(phenylmethoxy)butan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11656295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).