3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

C12H18O5 — CID 20662837

IUPAC3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCOCCCOC(=O)C1CC2OC1C1OC21
InChIInChI=1S/C12H18O5/c1-2-14-4-3-5-15-12(13)7-6-8-10-11(17-10)9(7)16-8/h7-11H,2-6H2,1H3
InChIKeyWFHCWTAMQORUJY-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.51
Rot. Bonds6

About 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 20662837) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID20662837
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCOCCCOC(=O)C1CC2OC1C1OC21
InChIInChI=1S/C12H18O5/c1-2-14-4-3-5-15-12(13)7-6-8-10-11(17-10)9(7)16-8/h7-11H,2-6H2,1H3
InChIKeyWFHCWTAMQORUJY-UHFFFAOYSA-N
XLogP0.51
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

exo-3,6-endo-Epoxy-4,5-epoxyhexahydrophthalic anhydride
CID 134062
3,8-Dioxatricyclo(3.2.1.0(sup 2,4))octane-6,7-dicarboxylic acid, (1-alpha,2-beta,4-beta,5-alpha,6-alpha,7-alpha)-
CID 3037307
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
CID 139189958
Hexahydro-2,6-epoxyoxireno(f)isobenzofuran-3(1aH)-one
CID 20632532
Dimethyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 304402
Methyl 3,8-dioxatricyclo[3.2.1.0,2,4]octane-6-carboxylate
CID 13867992
Methyl 2,3-isopropylidenedioxy-7-oxabicyclo[2.2.1]heptane-6-carboxylate
CID 14293543
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 134863788
(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 134866930
Spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one
CID 134964617

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 20662837) is 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCOCCCOC(=O)C1CC2OC1C1OC21.
What is the InChIKey of 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is WFHCWTAMQORUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-14-4-3-5-15-12(13)7-6-8-10-11(17-10)9(7)16-8/h7-11H,2-6H2,1H3.
What are the key properties of 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 20662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).