ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate

C13H16O4 — CID 134957596

IUPACethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C13H16O4/c1-2-16-12(15)9-11-5-8-13(17-11)6-3-10(14)4-7-13/h3-4,6-7,11H,2,5,8-9H2,1H3/t11-/m0/s1
InChIKeyKMDFMJZFBNJHFE-NSHDSACASA-N
MW236.27 g/mol
LogP1.55
Rot. Bonds3

About ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate

ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate (PubChem CID 134957596) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate
PubChem CID134957596
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C13H16O4/c1-2-16-12(15)9-11-5-8-13(17-11)6-3-10(14)4-7-13/h3-4,6-7,11H,2,5,8-9H2,1H3/t11-/m0/s1
InChIKeyKMDFMJZFBNJHFE-NSHDSACASA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ipomeamaronolide
CID 101593496
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
2,3,4,5-Tetrahydro-5-methyl-5-(4-methyl-2-oxopentyl)-[2,3'-bifuran]-2'(5'H)-one, 9CI
CID 131752982
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 12132774
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
(E)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroperoxy-6-methylhept-4-en-3-one
CID 101652686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate (CID 134957596) is ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate is CCOC(=O)C[C@@H]1CCC2(C=CC(=O)C=C2)O1.
What is the InChIKey of ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate?
The InChIKey is KMDFMJZFBNJHFE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-12(15)9-11-5-8-13(17-11)6-3-10(14)4-7-13/h3-4,6-7,11H,2,5,8-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate?
ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate has a molecular weight of 236.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-2-yl]acetate is sourced from PubChem (CID 134957596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).