ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate

C16H22N2O9 — CID 101249548

IUPACethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C16H22N2O9/c1-5-22-8(19)7-24-12-11(10(20)9(18-17)14(21)23-6-2)25-15-13(12)26-16(3,4)27-15/h11-13,15H,5-7H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyZGEVAXIBLHHXFU-QVHKTLOISA-N
MW386.36 g/mol
LogP-0.39
Rot. Bonds8

About ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate

ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate (PubChem CID 101249548) has the molecular formula C16H22N2O9 and a molecular weight of 386.36 g/mol. Its IUPAC name is ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate
PubChem CID101249548
Molecular FormulaC16H22N2O9
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Nameethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate
SMILESCCOC(=O)CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C16H22N2O9/c1-5-22-8(19)7-24-12-11(10(20)9(18-17)14(21)23-6-2)25-15-13(12)26-16(3,4)27-15/h11-13,15H,5-7H2,1-4H3/t11-,12+,13-,15-/m1/s1
InChIKeyZGEVAXIBLHHXFU-QVHKTLOISA-N
XLogP-0.39
TPSA142.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate (CID 101249548) is ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate is CCOC(=O)CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate?
The InChIKey is ZGEVAXIBLHHXFU-QVHKTLOISA-N. The full InChI is InChI=1S/C16H22N2O9/c1-5-22-8(19)7-24-12-11(10(20)9(18-17)14(21)23-6-2)25-15-13(12)26-16(3,4)27-15/h11-13,15H,5-7H2,1-4H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate?
ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate has a molecular weight of 386.36 g/mol, XLogP of -0.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5S,6R,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 101249548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).