diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

C19H26O7 — CID 25187937

IUPACdiethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C[C@H]1C(C(=O)OCC)(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@]21O3
InChIInChI=1S/C19H26O7/c1-4-23-15(20)10-14-18(16(21)24-5-2,17(22)25-6-3)11-12-9-13-7-8-19(12,14)26-13/h7-8,12-14H,4-6,9-11H2,1-3H3/t12-,13+,14-,19-/m0/s1
InChIKeyRLHGTPXULUOAKB-LJPSSGMGSA-N
MW366.41 g/mol
LogP1.79
Rot. Bonds7

About diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (PubChem CID 25187937) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
PubChem CID25187937
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namediethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C[C@H]1C(C(=O)OCC)(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@]21O3
InChIInChI=1S/C19H26O7/c1-4-23-15(20)10-14-18(16(21)24-5-2,17(22)25-6-3)11-12-9-13-7-8-19(12,14)26-13/h7-8,12-14H,4-6,9-11H2,1-3H3/t12-,13+,14-,19-/m0/s1
InChIKeyRLHGTPXULUOAKB-LJPSSGMGSA-N
XLogP1.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (CID 25187937) is diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate is CCOC(=O)C[C@H]1C(C(=O)OCC)(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@]21O3.
What is the InChIKey of diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The InChIKey is RLHGTPXULUOAKB-LJPSSGMGSA-N. The full InChI is InChI=1S/C19H26O7/c1-4-23-15(20)10-14-18(16(21)24-5-2,17(22)25-6-3)11-12-9-13-7-8-19(12,14)26-13/h7-8,12-14H,4-6,9-11H2,1-3H3/t12-,13+,14-,19-/m0/s1.
What are the key properties of diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate has a molecular weight of 366.41 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,5R,7S)-2-(2-ethoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate is sourced from PubChem (CID 25187937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).