ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

C16H24O3 — CID 127042638

IUPACethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=CC(=O)CC2
InChIInChI=1S/C16H24O3/c1-4-19-15(18)14-6-5-13(11(2)3)16(14)9-7-12(17)8-10-16/h7,9,11,13-14H,4-6,8,10H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyUAJBJTYIJULOOV-SQWLQELKSA-N
MW264.36 g/mol
LogP3.14
Rot. Bonds3

About ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate

ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (PubChem CID 127042638) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
PubChem CID127042638
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=CC(=O)CC2
InChIInChI=1S/C16H24O3/c1-4-19-15(18)14-6-5-13(11(2)3)16(14)9-7-12(17)8-10-16/h7,9,11,13-14H,4-6,8,10H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyUAJBJTYIJULOOV-SQWLQELKSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate (CID 127042638) is ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is CCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@]12C=CC(=O)CC2.
What is the InChIKey of ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
The InChIKey is UAJBJTYIJULOOV-SQWLQELKSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-19-15(18)14-6-5-13(11(2)3)16(14)9-7-12(17)8-10-16/h7,9,11,13-14H,4-6,8,10H2,1-3H3/t13-,14+,16+/m0/s1.
What are the key properties of ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate?
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate is sourced from PubChem (CID 127042638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).