ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate

C14H18O5 — CID 177422910

IUPACethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(CCCC2=O)CC(=O)/C1=C/O
InChIInChI=1S/C14H18O5/c1-2-19-13(18)9-6-14(5-3-4-12(14)17)7-11(16)10(9)8-15/h8-9,15H,2-7H2,1H3/b10-8+/t9-,14+/m1/s1
InChIKeyGYPYQXKLSYPOMX-DMBWQPIYSA-N
MW266.29 g/mol
LogP1.71
Rot. Bonds2

About ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate

ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate (PubChem CID 177422910) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate
PubChem CID177422910
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@]2(CCCC2=O)CC(=O)/C1=C/O
InChIInChI=1S/C14H18O5/c1-2-19-13(18)9-6-14(5-3-4-12(14)17)7-11(16)10(9)8-15/h8-9,15H,2-7H2,1H3/b10-8+/t9-,14+/m1/s1
InChIKeyGYPYQXKLSYPOMX-DMBWQPIYSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 6-oxo-5-thiaspiro[3.4]octane-7-carboxylate
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ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
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CID 12847394

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate?
The IUPAC name of ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate (CID 177422910) is ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate.
What is the SMILES notation for ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate?
The canonical SMILES for ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate is CCOC(=O)[C@@H]1C[C@@]2(CCCC2=O)CC(=O)/C1=C/O.
What is the InChIKey of ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate?
The InChIKey is GYPYQXKLSYPOMX-DMBWQPIYSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-19-13(18)9-6-14(5-3-4-12(14)17)7-11(16)10(9)8-15/h8-9,15H,2-7H2,1H3/b10-8+/t9-,14+/m1/s1.
What are the key properties of ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate?
ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7R,8E)-8-(hydroxymethylidene)-4,9-dioxospiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 177422910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).