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Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate

C14H12O5 — CID 102349535

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate
SMILESCCOC(=O)C1=CO[C@@H]2O[C@H]1C(=O)c1ccccc12
InChIInChI=1S/C14H12O5/c1-2-17-13(16)10-7-18-14-9-6-4-3-5-8(9)11(15)12(10)19-14/h3-7,12,14H,2H2,1H3/t12-,14-/m1/s1
InChIKeyAFIXQVPBWGHCPL-TZMCWYRMSA-N
MW260.25 g/mol
LogP1.74
Rot. Bonds2

About Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate

Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate (PubChem CID 102349535) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate.

Molecular Properties

Compound NameEthyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate
PubChem CID102349535
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Nameethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate
SMILESCCOC(=O)C1=CO[C@@H]2O[C@H]1C(=O)c1ccccc12
InChIInChI=1S/C14H12O5/c1-2-17-13(16)10-7-18-14-9-6-4-3-5-8(9)11(15)12(10)19-14/h3-7,12,14H,2H2,1H3/t12-,14-/m1/s1
InChIKeyAFIXQVPBWGHCPL-TZMCWYRMSA-N
XLogP1.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate?
The IUPAC name of Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate (CID 102349535) is ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate.
What is the SMILES notation for Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate?
The canonical SMILES for Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate is CCOC(=O)C1=CO[C@@H]2O[C@H]1C(=O)c1ccccc12.
What is the InChIKey of Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate?
The InChIKey is AFIXQVPBWGHCPL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H12O5/c1-2-17-13(16)10-7-18-14-9-6-4-3-5-8(9)11(15)12(10)19-14/h3-7,12,14H,2H2,1H3/t12-,14-/m1/s1.
What are the key properties of Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate?
Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (1R,9R)-8-oxo-12,13-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-10-carboxylate is sourced from PubChem (CID 102349535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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