diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate

C13H16O5 — CID 14200253

IUPACdiethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2CC1C1OC21
InChIInChI=1S/C13H16O5/c1-3-16-12(14)8-6-5-7(11-10(6)18-11)9(8)13(15)17-4-2/h6-7,10-11H,3-5H2,1-2H3
InChIKeySRIUTDNEGFYCJI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds4

About diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate

diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate (PubChem CID 14200253) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
PubChem CID14200253
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namediethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2CC1C1OC21
InChIInChI=1S/C13H16O5/c1-3-16-12(14)8-6-5-7(11-10(6)18-11)9(8)13(15)17-4-2/h6-7,10-11H,3-5H2,1-2H3
InChIKeySRIUTDNEGFYCJI-UHFFFAOYSA-N
XLogP0.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1R,2R,6S,8S)-3,11-dioxa-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene-5,9-dicarboxylate
CID 139205973
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 11176810
diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
CID 98392308
ethyl (2R,4S)-7-hydroxy-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126652664
ethyl (1S,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 11694013
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 66665430
ethyl 4-(2-ethenylcyclopropyl)benzoate
CID 70555659
ethyl 5-[(1R,2R)-2-methylcyclopropyl]-1,2,4-oxadiazole-3-carboxylate
CID 95380682
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate (CID 14200253) is diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2CC1C1OC21.
What is the InChIKey of diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate?
The InChIKey is SRIUTDNEGFYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-16-12(14)8-6-5-7(11-10(6)18-11)9(8)13(15)17-4-2/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate?
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 14200253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).