[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane

C44H54NNiO8P — CID 59949870

IUPAC[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
SMILESN#CCCOPOC[C@@H]1O[C@H](COCc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C38H40NO8P.2C3H7.Ni/c39-22-13-23-44-48-45-28-34-35(42-25-30-16-7-2-8-17-30)37(43-26-31-18-9-3-10-19-31)36(47-38(40)32-20-11-4-12-21-32)33(46-34)27-41-24-29-14-5-1-6-15-29;2*1-3-2;/h1-12,14-21,33-37,48H,13,23-28H2;2*1,3H2,2H3;/q;2*-1;+2/t33-,34+,35?,36?,37?;;;/m1.../s1
InChIKeyPWPDTQOZKYNTSD-AEUIDHDRSA-N
MW814.58 g/mol
LogP9.28
Rot. Bonds18

About [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane

[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane (PubChem CID 59949870) has the molecular formula C44H54NNiO8P and a molecular weight of 814.58 g/mol. Its IUPAC name is [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane.

Molecular Properties

Compound Name[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
PubChem CID59949870
Molecular FormulaC44H54NNiO8P
Molecular Weight814.58 g/mol
Exact Mass813.29
IUPAC Name[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
SMILESN#CCCOPOC[C@@H]1O[C@H](COCc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C38H40NO8P.2C3H7.Ni/c39-22-13-23-44-48-45-28-34-35(42-25-30-16-7-2-8-17-30)37(43-26-31-18-9-3-10-19-31)36(47-38(40)32-20-11-4-12-21-32)33(46-34)27-41-24-29-14-5-1-6-15-29;2*1-3-2;/h1-12,14-21,33-37,48H,13,23-28H2;2*1,3H2,2H3;/q;2*-1;+2/t33-,34+,35?,36?,37?;;;/m1.../s1
InChIKeyPWPDTQOZKYNTSD-AEUIDHDRSA-N
XLogP9.28
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.58
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10874837
[(2R,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzoate
CID 171123801
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane?
The IUPAC name of [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane (CID 59949870) is [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane.
What is the SMILES notation for [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane?
The canonical SMILES for [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane is N#CCCOPOC[C@@H]1O[C@H](COCc2ccccc2)C(OC(=O)c2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane?
The InChIKey is PWPDTQOZKYNTSD-AEUIDHDRSA-N. The full InChI is InChI=1S/C38H40NO8P.2C3H7.Ni/c39-22-13-23-44-48-45-28-34-35(42-25-30-16-7-2-8-17-30)37(43-26-31-18-9-3-10-19-31)36(47-38(40)32-20-11-4-12-21-32)33(46-34)27-41-24-29-14-5-1-6-15-29;2*1-3-2;/h1-12,14-21,33-37,48H,13,23-28H2;2*1,3H2,2H3;/q;2*-1;+2/t33-,34+,35?,36?,37?;;;/m1.../s1.
What are the key properties of [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane?
[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane has a molecular weight of 814.58 g/mol, XLogP of 9.28, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane is sourced from PubChem (CID 59949870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).