ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate

C12H18O4 — CID 14445080

IUPACethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate
SMILESCCOC(=O)C[C@@]12CC/C=C\C[C@@H](CO1)O2
InChIInChI=1S/C12H18O4/c1-2-14-11(13)8-12-7-5-3-4-6-10(16-12)9-15-12/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,12-/m0/s1
InChIKeyPTHNBCGWBAUXPN-BCEXGZMNSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds3

About ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate

ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate (PubChem CID 14445080) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate
PubChem CID14445080
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate
SMILESCCOC(=O)C[C@@]12CC/C=C\C[C@@H](CO1)O2
InChIInChI=1S/C12H18O4/c1-2-14-11(13)8-12-7-5-3-4-6-10(16-12)9-15-12/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,12-/m0/s1
InChIKeyPTHNBCGWBAUXPN-BCEXGZMNSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(1S,6S)-7,9-dioxabicyclo[4.2.1]nonan-6-yl]acetate
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CID 11097129
ethyl 3-cyclohex-3-en-1-yl-3-oxopropanoate
CID 102362689
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 2-(1,2,4,5-tetrahydroxycyclononyl)acetate
CID 141218819
ethyl 2-[(1R)-1-pentan-2-ylcyclopent-2-en-1-yl]acetate
CID 54420215
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
ethyl 2-(4-hydroxy-3-methylpiperidin-4-yl)acetate
CID 114502124
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10753307
ethyl (1S,4Z,7R)-10-oxobicyclo[5.2.1]dec-4-ene-1-carboxylate
CID 10585120
ethyl (1R,3aR,7aS)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10824697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate (CID 14445080) is ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate is CCOC(=O)C[C@@]12CC/C=C\C[C@@H](CO1)O2.
What is the InChIKey of ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate?
The InChIKey is PTHNBCGWBAUXPN-BCEXGZMNSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-14-11(13)8-12-7-5-3-4-6-10(16-12)9-15-12/h3-4,10H,2,5-9H2,1H3/b4-3-/t10-,12-/m0/s1.
What are the key properties of ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate?
ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3Z,7S)-8,10-dioxabicyclo[5.2.1]dec-3-en-7-yl]acetate is sourced from PubChem (CID 14445080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).