ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate

C15H22O6 — CID 102032644

IUPACethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
SMILESC=C[C@@H](C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O
InChIInChI=1S/C15H22O6/c1-6-10(12(17)21-14(3,4)5)15(13(18)19-7-2)11(16)8-9-20-15/h6,10H,1,7-9H2,2-5H3/t10-,15-/m0/s1
InChIKeyVHPXMBJFKFICIV-BONVTDFDSA-N
MW298.34 g/mol
LogP1.42
Rot. Bonds5

About ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate

ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate (PubChem CID 102032644) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
PubChem CID102032644
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
SMILESC=C[C@@H](C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O
InChIInChI=1S/C15H22O6/c1-6-10(12(17)21-14(3,4)5)15(13(18)19-7-2)11(16)8-9-20-15/h6,10H,1,7-9H2,2-5H3/t10-,15-/m0/s1
InChIKeyVHPXMBJFKFICIV-BONVTDFDSA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(3S)-4,4-dimethylpent-1-en-3-yl]-3-oxooxolane-2-carboxylate
CID 102032639
ethyl (2S)-2-[(2R)-1-methoxy-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
CID 102032646
Ethyl 5-methyl-4-oxo-5-prop-2-enyloxolane-3-carboxylate
CID 53236360
(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
CID 10039513
(4R,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
CID 10356509
[(2R,3S)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
CID 10380791
[(2R,3R)-3-but-3-en-2-yl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxooxolan-3-yl] acetate
CID 10448205
(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione
CID 10560480
Propan-2-yl 3-oxo-2-prop-2-enyloxolane-2-carboxylate
CID 11031148
methyl (1S,4S,5S)-4-ethenyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 11042057
[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
CID 11483772
(2S)-2-[(2R)-1-ethoxy-1-oxobut-3-en-2-yl]-5-oxooxolane-2-carboxylic acid
CID 11572280

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate (CID 102032644) is ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate is C=C[C@@H](C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)OCCC1=O.
What is the InChIKey of ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate?
The InChIKey is VHPXMBJFKFICIV-BONVTDFDSA-N. The full InChI is InChI=1S/C15H22O6/c1-6-10(12(17)21-14(3,4)5)15(13(18)19-7-2)11(16)8-9-20-15/h6,10H,1,7-9H2,2-5H3/t10-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate?
ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 102032644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).