methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

C14H14O4S — CID 138979533

IUPACmethyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1cccs1
InChIInChI=1S/C14H14O4S/c1-17-14(16)11-10(9-5-3-7-19-9)8-4-2-6-18-13(8)12(11)15/h3,5,7,10-11H,2,4,6H2,1H3/t10-,11-/m0/s1
InChIKeyVRBHFWHGULVAPN-QWRGUYRKSA-N
MW278.33 g/mol
LogP2.27
Rot. Bonds2

About methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (PubChem CID 138979533) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
PubChem CID138979533
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Namemethyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1cccs1
InChIInChI=1S/C14H14O4S/c1-17-14(16)11-10(9-5-3-7-19-9)8-4-2-6-18-13(8)12(11)15/h3,5,7,10-11H,2,4,6H2,1H3/t10-,11-/m0/s1
InChIKeyVRBHFWHGULVAPN-QWRGUYRKSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The IUPAC name of methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (CID 138979533) is methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is COC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@H]1c1cccs1.
What is the InChIKey of methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The InChIKey is VRBHFWHGULVAPN-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14O4S/c1-17-14(16)11-10(9-5-3-7-19-9)8-4-2-6-18-13(8)12(11)15/h3,5,7,10-11H,2,4,6H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-7-oxo-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 138979533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).