bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane

C23H55O16P3 — CID 160912202

IUPACbis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane
SMILESCC[C@@H](COC)OCP(=O)(OC)OC.CC[C@@H](COC)OCP(=O)(OC)OC.CC[C@H](OCP(=O)(OC)OC)OOC
InChIInChI=1S/2C8H19O5P.C7H17O6P/c2*1-5-8(6-10-2)13-7-14(9,11-3)12-4;1-5-7(13-9-2)12-6-14(8,10-3)11-4/h2*8H,5-7H2,1-4H3;7H,5-6H2,1-4H3/t2*8-;7-/m001/s1
InChIKeySQYAUXZZYYWXBR-VUSBAIPXSA-N
MW680.60 g/mol
LogP5.50
Rot. Bonds24

About bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane

bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane (PubChem CID 160912202) has the molecular formula C23H55O16P3 and a molecular weight of 680.60 g/mol. Its IUPAC name is bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane.

Molecular Properties

Compound Namebis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane
PubChem CID160912202
Molecular FormulaC23H55O16P3
Molecular Weight680.60 g/mol
Exact Mass680.27
IUPAC Namebis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane
SMILESCC[C@@H](COC)OCP(=O)(OC)OC.CC[C@@H](COC)OCP(=O)(OC)OC.CC[C@H](OCP(=O)(OC)OC)OOC
InChIInChI=1S/2C8H19O5P.C7H17O6P/c2*1-5-8(6-10-2)13-7-14(9,11-3)12-4;1-5-7(13-9-2)12-6-14(8,10-3)11-4/h2*8H,5-7H2,1-4H3;7H,5-6H2,1-4H3/t2*8-;7-/m001/s1
InChIKeySQYAUXZZYYWXBR-VUSBAIPXSA-N
XLogP5.50
TPSA171.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-3-methoxypropyl) methyl hydrogen phosphate
CID 59083652
1-methoxy-1-(2-methoxyethoxy)propane
CID 139725364
[(2R)-2,3-dimethoxypropyl] dihydrogen phosphate
CID 118688296
2-ethoxy-1,4-dimethoxybutane
CID 87963215
1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one
CID 20651983
CID 87858455
CID 87858455
4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
CID 20652005
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
3-[2-[2-(2-methoxybutoxy)butoxy]butoxy]pentane
CID 90195811
[(2R)-2,3-dimethoxypropyl] methanesulfonate
CID 124582874
3-[1-(2-methoxyethoxy)propoxy]pentanedioyl dichloride
CID 91117120
1-methoxybutan-2-yl methanesulfinate
CID 123369525

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane?
The IUPAC name of bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane (CID 160912202) is bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane.
What is the SMILES notation for bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane?
The canonical SMILES for bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane is CC[C@@H](COC)OCP(=O)(OC)OC.CC[C@@H](COC)OCP(=O)(OC)OC.CC[C@H](OCP(=O)(OC)OC)OOC.
What is the InChIKey of bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane?
The InChIKey is SQYAUXZZYYWXBR-VUSBAIPXSA-N. The full InChI is InChI=1S/2C8H19O5P.C7H17O6P/c2*1-5-8(6-10-2)13-7-14(9,11-3)12-4;1-5-7(13-9-2)12-6-14(8,10-3)11-4/h2*8H,5-7H2,1-4H3;7H,5-6H2,1-4H3/t2*8-;7-/m001/s1.
What are the key properties of bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane?
bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane has a molecular weight of 680.60 g/mol, XLogP of 5.50, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-(dimethoxyphosphorylmethoxy)-1-methoxybutane);(1R)-1-(dimethoxyphosphorylmethoxy)-1-methylperoxypropane is sourced from PubChem (CID 160912202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).