tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane

C38H55O8PSi — CID 134831744

IUPACtert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
SMILESCCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C38H55O8PSi/c1-8-43-47(39,44-9-2)29-34-36(46-48(6,7)38(3,4)5)37(42-27-32-23-17-12-18-24-32)35(41-26-31-21-15-11-16-22-31)33(45-34)28-40-25-30-19-13-10-14-20-30/h10-24,33-37H,8-9,25-29H2,1-7H3/t33?,34-,35-,36?,37?/m1/s1
InChIKeyUPXNBWIOGDVNLP-VABIYMCKSA-N
MW698.91 g/mol
LogP8.80
Rot. Bonds18

About tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane

tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane (PubChem CID 134831744) has the molecular formula C38H55O8PSi and a molecular weight of 698.91 g/mol. Its IUPAC name is tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
PubChem CID134831744
Molecular FormulaC38H55O8PSi
Molecular Weight698.91 g/mol
Exact Mass698.34
IUPAC Nametert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
SMILESCCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C)OCC
InChIInChI=1S/C38H55O8PSi/c1-8-43-47(39,44-9-2)29-34-36(46-48(6,7)38(3,4)5)37(42-27-32-23-17-12-18-24-32)35(41-26-31-21-15-11-16-22-31)33(45-34)28-40-25-30-19-13-10-14-20-30/h10-24,33-37H,8-9,25-29H2,1-7H3/t33?,34-,35-,36?,37?/m1/s1
InChIKeyUPXNBWIOGDVNLP-VABIYMCKSA-N
XLogP8.80
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane (CID 134831744) is tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane is CCOP(=O)(C[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C)OCC.
What is the InChIKey of tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
The InChIKey is UPXNBWIOGDVNLP-VABIYMCKSA-N. The full InChI is InChI=1S/C38H55O8PSi/c1-8-43-47(39,44-9-2)29-34-36(46-48(6,7)38(3,4)5)37(42-27-32-23-17-12-18-24-32)35(41-26-31-21-15-11-16-22-31)33(45-34)28-40-25-30-19-13-10-14-20-30/h10-24,33-37H,8-9,25-29H2,1-7H3/t33?,34-,35-,36?,37?/m1/s1.
What are the key properties of tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane?
tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane has a molecular weight of 698.91 g/mol, XLogP of 8.80, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,5R)-2-(diethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 134831744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).