[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide

C45H44IO4P — CID 11320340

IUPAC[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide
SMILES[I-].c1ccc(COC[C@H]2O[C@H](C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H44O4P.HI/c1-7-19-36(20-8-1)31-46-34-42-44(47-32-37-21-9-2-10-22-37)45(48-33-38-23-11-3-12-24-38)43(49-42)35-50(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;/h1-30,42-45H,31-35H2;1H/q+1;/p-1/t42-,43-,44-,45-;/m1./s1
InChIKeyQWIHYASSWZVHPE-XJSRFIJTSA-M
MW806.72 g/mol
LogP5.14
Rot. Bonds15

About [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide

[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide (PubChem CID 11320340) has the molecular formula C45H44IO4P and a molecular weight of 806.72 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide
PubChem CID11320340
Molecular FormulaC45H44IO4P
Molecular Weight806.72 g/mol
Exact Mass806.20
IUPAC Name[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide
SMILES[I-].c1ccc(COC[C@H]2O[C@H](C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C45H44O4P.HI/c1-7-19-36(20-8-1)31-46-34-42-44(47-32-37-21-9-2-10-22-37)45(48-33-38-23-11-3-12-24-38)43(49-42)35-50(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;/h1-30,42-45H,31-35H2;1H/q+1;/p-1/t42-,43-,44-,45-;/m1./s1
InChIKeyQWIHYASSWZVHPE-XJSRFIJTSA-M
XLogP5.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl-triphenylphosphanium iodide
CID 11170375
triphenyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]phosphanium
CID 101007759
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide?
The IUPAC name of [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide (CID 11320340) is [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide is [I-].c1ccc(COC[C@H]2O[C@H](C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide?
The InChIKey is QWIHYASSWZVHPE-XJSRFIJTSA-M. The full InChI is InChI=1S/C45H44O4P.HI/c1-7-19-36(20-8-1)31-46-34-42-44(47-32-37-21-9-2-10-22-37)45(48-33-38-23-11-3-12-24-38)43(49-42)35-50(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;/h1-30,42-45H,31-35H2;1H/q+1;/p-1/t42-,43-,44-,45-;/m1./s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide?
[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide has a molecular weight of 806.72 g/mol, XLogP of 5.14, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl-triphenylphosphanium iodide is sourced from PubChem (CID 11320340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).