dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate

C12H14O6 — CID 101016982

IUPACdimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@@H]1C(=O)OC
InChIInChI=1S/C12H14O6/c1-16-11(14)7-6-4-3-5-18-10(6)9(13)8(7)12(15)17-2/h7-8H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyNLNOJZKOPUEHLL-YUMQZZPRSA-N
MW254.24 g/mol
LogP0.21
Rot. Bonds2

About dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate

dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate (PubChem CID 101016982) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate
PubChem CID101016982
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@@H]1C(=O)OC
InChIInChI=1S/C12H14O6/c1-16-11(14)7-6-4-3-5-18-10(6)9(13)8(7)12(15)17-2/h7-8H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyNLNOJZKOPUEHLL-YUMQZZPRSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate 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 dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate?
The IUPAC name of dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate (CID 101016982) is dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate?
The canonical SMILES for dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate is COC(=O)[C@@H]1C(=O)C2=C(CCCO2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate?
The InChIKey is NLNOJZKOPUEHLL-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H14O6/c1-16-11(14)7-6-4-3-5-18-10(6)9(13)8(7)12(15)17-2/h7-8H,3-5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate?
dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R,6S)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-5,6-dicarboxylate is sourced from PubChem (CID 101016982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).