diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate

C28H47O15P — CID 59492139

IUPACdiethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COP(=O)(OC[C@H]1O[C@@H](C)CC1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H47O15P/c1-9-27(23(30)35-10-2,24(31)36-11-3)17-41-44(34,40-15-22-19(6)14-20(7)43-22)42-18-28(16-39-21(8)29,25(32)37-12-4)26(33)38-13-5/h19-20,22H,9-18H2,1-8H3/t19?,20-,22+,44?/m0/s1
InChIKeyGINZRGKGAXMMNS-NXEAGOEUSA-N
MW654.64 g/mol
LogP3.16
Rot. Bonds20

About diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate

diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate (PubChem CID 59492139) has the molecular formula C28H47O15P and a molecular weight of 654.64 g/mol. Its IUPAC name is diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
PubChem CID59492139
Molecular FormulaC28H47O15P
Molecular Weight654.64 g/mol
Exact Mass654.27
IUPAC Namediethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(COP(=O)(OC[C@H]1O[C@@H](C)CC1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H47O15P/c1-9-27(23(30)35-10-2,24(31)36-11-3)17-41-44(34,40-15-22-19(6)14-20(7)43-22)42-18-28(16-39-21(8)29,25(32)37-12-4)26(33)38-13-5/h19-20,22H,9-18H2,1-8H3/t19?,20-,22+,44?/m0/s1
InChIKeyGINZRGKGAXMMNS-NXEAGOEUSA-N
XLogP3.16
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate with MolForge

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Related Compounds

diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 59492128
diethyl 2-(acetyloxymethoxymethyl)-2-[[[2-(acetyloxymethoxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate;diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 158857336
[(2S,3R,5S)-2-[[[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxy-methoxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]methyl acetate
CID 163797265
diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
CID 89007943
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
CID 158467306
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
diethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-2-ethylpropanedioate
CID 71380135
diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate
CID 11072408
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate?
The IUPAC name of diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate (CID 59492139) is diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate is CCOC(=O)C(CC)(COP(=O)(OC[C@H]1O[C@@H](C)CC1C)OCC(COC(C)=O)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate?
The InChIKey is GINZRGKGAXMMNS-NXEAGOEUSA-N. The full InChI is InChI=1S/C28H47O15P/c1-9-27(23(30)35-10-2,24(31)36-11-3)17-41-44(34,40-15-22-19(6)14-20(7)43-22)42-18-28(16-39-21(8)29,25(32)37-12-4)26(33)38-13-5/h19-20,22H,9-18H2,1-8H3/t19?,20-,22+,44?/m0/s1.
What are the key properties of diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate?
diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate has a molecular weight of 654.64 g/mol, XLogP of 3.16, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5S)-3,5-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]-2-ethylpropanedioate is sourced from PubChem (CID 59492139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).