methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate

C14H14O5S — CID 132578037

IUPACmethyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2cccs2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C14H14O5S/c1-18-13(16)14(17)7-9(11-3-2-6-20-11)8-4-5-10(15)12(8)19-14/h2-3,6,9,17H,4-5,7H2,1H3/t9-,14-/m1/s1
InChIKeyIDAMGGKEKKPQNI-YMTOWFKASA-N
MW294.33 g/mol
LogP1.73
Rot. Bonds2

About methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate

methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 132578037) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID132578037
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Namemethyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2cccs2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C14H14O5S/c1-18-13(16)14(17)7-9(11-3-2-6-20-11)8-4-5-10(15)12(8)19-14/h2-3,6,9,17H,4-5,7H2,1H3/t9-,14-/m1/s1
InChIKeyIDAMGGKEKKPQNI-YMTOWFKASA-N
XLogP1.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 132578037) is methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H](c2cccs2)C2=C(O1)C(=O)CC2.
What is the InChIKey of methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is IDAMGGKEKKPQNI-YMTOWFKASA-N. The full InChI is InChI=1S/C14H14O5S/c1-18-13(16)14(17)7-9(11-3-2-6-20-11)8-4-5-10(15)12(8)19-14/h2-3,6,9,17H,4-5,7H2,1H3/t9-,14-/m1/s1.
What are the key properties of methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-hydroxy-7-oxo-4-thiophen-2-yl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 132578037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).