ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C11H12O6 — CID 3080109

IUPACethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H12O6/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1
InChIKeyZIYLSFYPPOEDQP-PVFLNQBWSA-N
MW240.21 g/mol
LogP-0.35
Rot. Bonds2

About ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate

ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 3080109) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID3080109
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Nameethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H12O6/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1
InChIKeyZIYLSFYPPOEDQP-PVFLNQBWSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
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 ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 3080109) is ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is CCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is ZIYLSFYPPOEDQP-PVFLNQBWSA-N. The full InChI is InChI=1S/C11H12O6/c1-2-15-9(12)4-3-5-6-7(8(4)16-5)11(14)17-10(6)13/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8+/m1/s1.
What are the key properties of ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,6R,7S,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 3080109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).