ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate

C14H16O4 — CID 25195075

IUPACethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)C[C@H]1CCC=CC2=O
InChIInChI=1S/C14H16O4/c1-2-18-13(17)14-8-7-11(15)9-10(14)5-3-4-6-12(14)16/h4,6-8,10H,2-3,5,9H2,1H3/t10-,14-/m1/s1
InChIKeyIDKGHAITBWUVOG-QMTHXVAHSA-N
MW248.28 g/mol
LogP1.60
Rot. Bonds2

About ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate

ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate (PubChem CID 25195075) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate
PubChem CID25195075
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)C[C@H]1CCC=CC2=O
InChIInChI=1S/C14H16O4/c1-2-18-13(17)14-8-7-11(15)9-10(14)5-3-4-6-12(14)16/h4,6-8,10H,2-3,5,9H2,1H3/t10-,14-/m1/s1
InChIKeyIDKGHAITBWUVOG-QMTHXVAHSA-N
XLogP1.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate?
The IUPAC name of ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate (CID 25195075) is ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate?
The canonical SMILES for ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate is CCOC(=O)[C@]12C=CC(=O)C[C@H]1CCC=CC2=O.
What is the InChIKey of ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate?
The InChIKey is IDKGHAITBWUVOG-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-18-13(17)14-8-7-11(15)9-10(14)5-3-4-6-12(14)16/h4,6-8,10H,2-3,5,9H2,1H3/t10-,14-/m1/s1.
What are the key properties of ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate?
ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate is sourced from PubChem (CID 25195075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).