ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C14H20O5 — CID 10858480

IUPACethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOCO[C@@H]1CCC2=CC(=O)[C@H](C(=O)OCC)[C@H]21
InChIInChI=1S/C14H20O5/c1-3-17-8-19-11-6-5-9-7-10(15)13(12(9)11)14(16)18-4-2/h7,11-13H,3-6,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyKJZGIINQMQSBMH-UPJWGTAASA-N
MW268.31 g/mol
LogP1.46
Rot. Bonds6

About ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 10858480) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID10858480
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOCO[C@@H]1CCC2=CC(=O)[C@H](C(=O)OCC)[C@H]21
InChIInChI=1S/C14H20O5/c1-3-17-8-19-11-6-5-9-7-10(15)13(12(9)11)14(16)18-4-2/h7,11-13H,3-6,8H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyKJZGIINQMQSBMH-UPJWGTAASA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 10858480) is ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is CCOCO[C@@H]1CCC2=CC(=O)[C@H](C(=O)OCC)[C@H]21.
What is the InChIKey of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is KJZGIINQMQSBMH-UPJWGTAASA-N. The full InChI is InChI=1S/C14H20O5/c1-3-17-8-19-11-6-5-9-7-10(15)13(12(9)11)14(16)18-4-2/h7,11-13H,3-6,8H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 10858480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).