diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate

C25H36N2O14 — CID 101165863

IUPACdiethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1NC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(=O)N[C@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H36N2O14/c1-7-34-19(28)11(20(29)35-8-2)13-15(38-23(32)26-13)17-18(41-25(5,6)40-17)16-14(27-24(33)39-16)12(21(30)36-9-3)22(31)37-10-4/h11-18H,7-10H2,1-6H3,(H,26,32)(H,27,33)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyGWERXGQBCSPWLX-DWMDIXPDSA-N
MW588.56 g/mol
LogP-0.05
Rot. Bonds12

About diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate

diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate (PubChem CID 101165863) has the molecular formula C25H36N2O14 and a molecular weight of 588.56 g/mol. Its IUPAC name is diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate
PubChem CID101165863
Molecular FormulaC25H36N2O14
Molecular Weight588.56 g/mol
Exact Mass588.22
IUPAC Namediethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1NC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(=O)N[C@H]1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H36N2O14/c1-7-34-19(28)11(20(29)35-8-2)13-15(38-23(32)26-13)17-18(41-25(5,6)40-17)16-14(27-24(33)39-16)12(21(30)36-9-3)22(31)37-10-4/h11-18H,7-10H2,1-6H3,(H,26,32)(H,27,33)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKeyGWERXGQBCSPWLX-DWMDIXPDSA-N
XLogP-0.05
TPSA200.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate with MolForge

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Related Compounds

(4R,5S)-5-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46237106
(4R,5S)-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-propyl-1,3-oxazolidin-2-one
CID 46236991
methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate
CID 10244169
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
ethyl (1R,2S,6S,8R)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 129438708
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
CID 102129158
ethyl 2-[(3aS,4R,8R,8aS)-5,7-bis(cyclopropylmethyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-8-yl]acetate
CID 10647909
ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate
CID 11162845
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
ethyl (1S,2S,4S,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 155185116
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate?
The IUPAC name of diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate (CID 101165863) is diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate?
The canonical SMILES for diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1NC(=O)O[C@H]1[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(=O)N[C@H]1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate?
The InChIKey is GWERXGQBCSPWLX-DWMDIXPDSA-N. The full InChI is InChI=1S/C25H36N2O14/c1-7-34-19(28)11(20(29)35-8-2)13-15(38-23(32)26-13)17-18(41-25(5,6)40-17)16-14(27-24(33)39-16)12(21(30)36-9-3)22(31)37-10-4/h11-18H,7-10H2,1-6H3,(H,26,32)(H,27,33)/t13-,14-,15+,16+,17+,18+/m0/s1.
What are the key properties of diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate?
diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate has a molecular weight of 588.56 g/mol, XLogP of -0.05, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S,5R)-5-[(4R,5R)-5-[(4S,5R)-4-(1,3-diethoxy-1,3-dioxopropan-2-yl)-2-oxo-1,3-oxazolidin-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3-oxazolidin-4-yl]propanedioate is sourced from PubChem (CID 101165863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).