dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate

C12H16O6 — CID 57119088

IUPACdimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2C(C(=O)OC)[C@H](O)C[C@@H]12
InChIInChI=1S/C12H16O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-7,9-10,13H,3-4H2,1-2H3/t5-,6-,7-,9?,10?/m1/s1
InChIKeyGSAJLHFUMOXHMA-OWLPKVIMSA-N
MW256.25 g/mol
LogP-0.47
Rot. Bonds2

About dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate

dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate (PubChem CID 57119088) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate
PubChem CID57119088
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2C(C(=O)OC)[C@H](O)C[C@@H]12
InChIInChI=1S/C12H16O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-7,9-10,13H,3-4H2,1-2H3/t5-,6-,7-,9?,10?/m1/s1
InChIKeyGSAJLHFUMOXHMA-OWLPKVIMSA-N
XLogP-0.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate (CID 57119088) is dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate is COC(=O)C1C(=O)C[C@H]2C(C(=O)OC)[C@H](O)C[C@@H]12.
What is the InChIKey of dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate?
The InChIKey is GSAJLHFUMOXHMA-OWLPKVIMSA-N. The full InChI is InChI=1S/C12H16O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-7,9-10,13H,3-4H2,1-2H3/t5-,6-,7-,9?,10?/m1/s1.
What are the key properties of dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate?
dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3aR,6aR)-2-hydroxy-5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-1,4-dicarboxylate is sourced from PubChem (CID 57119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).