3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate

C17H26O10 — CID 100939783

IUPAC3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC[C@H]1OC(C)(C)O[C@@H]1COC(=O)CC(=O)OCC
InChIInChI=1S/C17H26O10/c1-5-22-13(18)7-15(20)24-9-11-12(27-17(3,4)26-11)10-25-16(21)8-14(19)23-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyBWIXRGFIDMLRGK-VXGBXAGGSA-N
MW390.39 g/mol
LogP0.50
Rot. Bonds10

About 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate

3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate (PubChem CID 100939783) has the molecular formula C17H26O10 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
PubChem CID100939783
Molecular FormulaC17H26O10
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC[C@H]1OC(C)(C)O[C@@H]1COC(=O)CC(=O)OCC
InChIInChI=1S/C17H26O10/c1-5-22-13(18)7-15(20)24-9-11-12(27-17(3,4)26-11)10-25-16(21)8-14(19)23-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyBWIXRGFIDMLRGK-VXGBXAGGSA-N
XLogP0.50
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681
ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate (CID 100939783) is 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OC[C@H]1OC(C)(C)O[C@@H]1COC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate?
The InChIKey is BWIXRGFIDMLRGK-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H26O10/c1-5-22-13(18)7-15(20)24-9-11-12(27-17(3,4)26-11)10-25-16(21)8-14(19)23-6-2/h11-12H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate?
3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate has a molecular weight of 390.39 g/mol, XLogP of 0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate is sourced from PubChem (CID 100939783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).