ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate

C16H24O5 — CID 138980829

IUPACethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate
SMILESCCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCOCC2
InChIInChI=1S/C16H24O5/c1-3-20-14(17)10-13-9-12(15(18)21-4-2)11-16(13)5-7-19-8-6-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyIPWUBSSAKFOODU-CYBMUJFWSA-N
MW296.36 g/mol
LogP2.25
Rot. Bonds5

About ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate

ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate (PubChem CID 138980829) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate
PubChem CID138980829
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate
SMILESCCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCOCC2
InChIInChI=1S/C16H24O5/c1-3-20-14(17)10-13-9-12(15(18)21-4-2)11-16(13)5-7-19-8-6-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyIPWUBSSAKFOODU-CYBMUJFWSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Sarcostolide F
CID 24970506
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Cespitularin K
CID 16083137
Crassumolide C
CID 25156698
Triptoquinonide
CID 330544
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate (CID 138980829) is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate is CCOC(=O)C[C@H]1C=C(C(=O)OCC)CC12CCOCC2.
What is the InChIKey of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate?
The InChIKey is IPWUBSSAKFOODU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-20-14(17)10-13-9-12(15(18)21-4-2)11-16(13)5-7-19-8-6-16/h9,13H,3-8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate?
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-8-oxaspiro[4.5]dec-2-ene-2-carboxylate is sourced from PubChem (CID 138980829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).