5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate

C17H26O6 — CID 102596029

IUPAC5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
SMILESCCC[C@H]1C(=O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H26O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13H,7-9H2,1-6H3/t11-,13-/m1/s1
InChIKeyUUGZOSWEPSORJH-DGCLKSJQSA-N
MW326.39 g/mol
LogP2.75
Rot. Bonds5

About 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate

5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate (PubChem CID 102596029) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
PubChem CID102596029
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate
SMILESCCC[C@H]1C(=O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C17H26O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13H,7-9H2,1-6H3/t11-,13-/m1/s1
InChIKeyUUGZOSWEPSORJH-DGCLKSJQSA-N
XLogP2.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
CID 11141805
Dimethyl 4-acetyl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123379
Triethyl 4-acetylcyclobut-1-ene-1,2,3-tricarboxylate
CID 12123380
Di-t-butyl 4-acetyl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123381
Dimethyl 4-propionyl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123382
Triethyl 4-propionylcyclobut-1-ene-1,2,3-tricarboxylate
CID 12123383
Di-t-butyl 4-propionyl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123384
Dimethyl 4-isobutyryl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123385
Triethyl 4-isobutyrylcyclobut-1-ene-1,2,3-tricarboxylate
CID 12123386
Di-t-butyl 4-isobutyryl-1-(ethoxycarbonyl)cyclobut-1-ene-2,3-dicarboxylate
CID 12123387
Ditert-butyl 3-methyl-4-oxocyclopent-2-ene-1,2-dicarboxylate
CID 101904143
ethyl (3R,4R)-4-butyl-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-5-carboxylate
CID 102596020

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate (CID 102596029) is 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate is CCC[C@H]1C(=O)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC.
What is the InChIKey of 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate?
The InChIKey is UUGZOSWEPSORJH-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H26O6/c1-7-9-11-13(15(19)21-8-2)12(10(3)22-14(11)18)16(20)23-17(4,5)6/h11,13H,7-9H2,1-6H3/t11-,13-/m1/s1.
What are the key properties of 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate?
5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propyl-3,4-dihydropyran-4,5-dicarboxylate is sourced from PubChem (CID 102596029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).