dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate

C15H20O6 — CID 101373752

IUPACdimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC[C@H]3CC(=O)OC3[C@H]21
InChIInChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12?/m1/s1
InChIKeyAGXUZKCFBDRTJK-IWDUUBJBSA-N
MW296.32 g/mol
LogP1.07
Rot. Bonds2

About dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate

dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate (PubChem CID 101373752) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
PubChem CID101373752
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2CC[C@H]3CC(=O)OC3[C@H]21
InChIInChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12?/m1/s1
InChIKeyAGXUZKCFBDRTJK-IWDUUBJBSA-N
XLogP1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The IUPAC name of dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate (CID 101373752) is dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The canonical SMILES for dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2CC[C@H]3CC(=O)OC3[C@H]21.
What is the InChIKey of dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
The InChIKey is AGXUZKCFBDRTJK-IWDUUBJBSA-N. The full InChI is InChI=1S/C15H20O6/c1-19-13(17)15(14(18)20-2)6-5-8-3-4-9-7-10(16)21-12(9)11(8)15/h8-9,11-12H,3-7H2,1-2H3/t8-,9+,11+,12?/m1/s1.
What are the key properties of dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate?
dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate is sourced from PubChem (CID 101373752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).