ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate

C15H20O6 — CID 139598351

IUPACethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC[C@@]1(C)C1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C15H20O6/c1-6-19-12(17)10-13(18)20-7-14(10,4)15(5)9(3)8(2)11(16)21-15/h10H,6-7H2,1-5H3/t10-,14-,15?/m1/s1
InChIKeyCLJZDSDPJARIGJ-GLMBYMHISA-N
MW296.32 g/mol
LogP1.38
Rot. Bonds3

About ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate

ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate (PubChem CID 139598351) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate
PubChem CID139598351
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)OC[C@@]1(C)C1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C15H20O6/c1-6-19-12(17)10-13(18)20-7-14(10,4)15(5)9(3)8(2)11(16)21-15/h10H,6-7H2,1-5H3/t10-,14-,15?/m1/s1
InChIKeyCLJZDSDPJARIGJ-GLMBYMHISA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5-dimethylfuran-2(5H)-one
CID 139598333
ethyl (S)-2-methyl-4-oxo-2-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)pentanoate
CID 139598335
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598342
(Z)-5-(4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598345
(S)-5-((R,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598361
(S)-5-((S,Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598362
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-isopropyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598371
ethyl (2S)-2-methyl-4-oxo-2-(2,3,4-trimethyl-5-oxofuran-2-yl)pentanoate
CID 154721119
3-(3,4,5-Trimethyl-2,5-dihydrofuran-2-yl)oxolane-2,5-dione
CID 130177882
Diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141233722
Diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141233724
Ethyl 4,4-dimethyl-5-(4-methylpenta-1,3-dien-3-yl)-2-oxooxolane-3-carboxylate
CID 10880019

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate (CID 139598351) is ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate is CCOC(=O)[C@@H]1C(=O)OC[C@@]1(C)C1(C)OC(=O)C(C)=C1C.
What is the InChIKey of ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate?
The InChIKey is CLJZDSDPJARIGJ-GLMBYMHISA-N. The full InChI is InChI=1S/C15H20O6/c1-6-19-12(17)10-13(18)20-7-14(10,4)15(5)9(3)8(2)11(16)21-15/h10H,6-7H2,1-5H3/t10-,14-,15?/m1/s1.
What are the key properties of ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate?
ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-methyl-2-oxo-4-(2,3,4-trimethyl-5-oxofuran-2-yl)oxolane-3-carboxylate is sourced from PubChem (CID 139598351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).