methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate

C13H14O4S — CID 146652783

IUPACmethyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccs1
InChIInChI=1S/C13H14O4S/c1-16-13(15)12-10(14)6-7-17-11(12)5-4-9-3-2-8-18-9/h2-5,8,11-12H,6-7H2,1H3/b5-4+/t11-,12+/m1/s1
InChIKeyAKTVQFIAVJFNKB-RVAOTSRCSA-N
MW266.32 g/mol
LogP1.91
Rot. Bonds3

About methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate

methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate (PubChem CID 146652783) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate
PubChem CID146652783
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccs1
InChIInChI=1S/C13H14O4S/c1-16-13(15)12-10(14)6-7-17-11(12)5-4-9-3-2-8-18-9/h2-5,8,11-12H,6-7H2,1H3/b5-4+/t11-,12+/m1/s1
InChIKeyAKTVQFIAVJFNKB-RVAOTSRCSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate with MolForge

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Related Compounds

methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
CID 146652823
Ethyl 4-methyl-3-oxo-2-(thiophen-2-ylmethylidene)pentanoate
CID 57140164
(3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylic acid
CID 138595278
2-Oxo-3-(3-thiophen-2-ylprop-2-enyl)oxane-3-carboxylic acid
CID 138595279
ethyl (3R)-2-oxo-3-[(E)-3-thiophen-2-ylprop-2-enyl]oxane-3-carboxylate
CID 138616053
methyl (E,2S,5S)-5-acetyloxy-2-thiophen-2-ylhex-3-enoate
CID 11777812
Ethyl 4-oxo-3-(thiophen-2-ylmethyl)oxane-3-carboxylate
CID 106469696
Ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate
CID 106469701

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate (CID 146652783) is methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1cccs1.
What is the InChIKey of methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate?
The InChIKey is AKTVQFIAVJFNKB-RVAOTSRCSA-N. The full InChI is InChI=1S/C13H14O4S/c1-16-13(15)12-10(14)6-7-17-11(12)5-4-9-3-2-8-18-9/h2-5,8,11-12H,6-7H2,1H3/b5-4+/t11-,12+/m1/s1.
What are the key properties of methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate?
methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-4-oxo-2-[(E)-2-thiophen-2-ylethenyl]oxane-3-carboxylate is sourced from PubChem (CID 146652783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).