ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate

C13H14O4 — CID 10489863

IUPACethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate
SMILESCCOC(=O)[C@]12C=CC=CC=C1[C@H](C)OC2=O
InChIInChI=1S/C13H14O4/c1-3-16-11(14)13-8-6-4-5-7-10(13)9(2)17-12(13)15/h4-9H,3H2,1-2H3/t9-,13-/m0/s1
InChIKeyZCZVGNWEIPDOPO-ZANVPECISA-N
MW234.25 g/mol
LogP1.53
Rot. Bonds2

About ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate

ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate (PubChem CID 10489863) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate
PubChem CID10489863
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate
SMILESCCOC(=O)[C@]12C=CC=CC=C1[C@H](C)OC2=O
InChIInChI=1S/C13H14O4/c1-3-16-11(14)13-8-6-4-5-7-10(13)9(2)17-12(13)15/h4-9H,3H2,1-2H3/t9-,13-/m0/s1
InChIKeyZCZVGNWEIPDOPO-ZANVPECISA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.53
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 (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate?
The IUPAC name of ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate (CID 10489863) is ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate.
What is the SMILES notation for ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate?
The canonical SMILES for ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate is CCOC(=O)[C@]12C=CC=CC=C1[C@H](C)OC2=O.
What is the InChIKey of ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate?
The InChIKey is ZCZVGNWEIPDOPO-ZANVPECISA-N. The full InChI is InChI=1S/C13H14O4/c1-3-16-11(14)13-8-6-4-5-7-10(13)9(2)17-12(13)15/h4-9H,3H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate?
ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS)-1-methyl-3-oxo-1H-cyclohepta[c]furan-3a-carboxylate is sourced from PubChem (CID 10489863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).