2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate

C15H20O9 — CID 11024373

IUPAC2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)O[C@H]1[C@H](OCC)O[C@H]2C=C(C(=O)OCC)O[C@@H]12
InChIInChI=1S/C15H20O9/c1-4-19-12(16)9-7-8-10(22-9)11(15(23-8)21-6-3)24-14(18)13(17)20-5-2/h7-8,10-11,15H,4-6H2,1-3H3/t8-,10+,11+,15+/m0/s1
InChIKeyFZHZDIVLFKOWJK-HEVDRARRSA-N
MW344.32 g/mol
LogP0.07
Rot. Bonds6

About 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate

2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate (PubChem CID 11024373) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate
PubChem CID11024373
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)O[C@H]1[C@H](OCC)O[C@H]2C=C(C(=O)OCC)O[C@@H]12
InChIInChI=1S/C15H20O9/c1-4-19-12(16)9-7-8-10(22-9)11(15(23-8)21-6-3)24-14(18)13(17)20-5-2/h7-8,10-11,15H,4-6H2,1-3H3/t8-,10+,11+,15+/m0/s1
InChIKeyFZHZDIVLFKOWJK-HEVDRARRSA-N
XLogP0.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate (CID 11024373) is 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate is CCOC(=O)C(=O)O[C@H]1[C@H](OCC)O[C@H]2C=C(C(=O)OCC)O[C@@H]12.
What is the InChIKey of 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate?
The InChIKey is FZHZDIVLFKOWJK-HEVDRARRSA-N. The full InChI is InChI=1S/C15H20O9/c1-4-19-12(16)9-7-8-10(22-9)11(15(23-8)21-6-3)24-14(18)13(17)20-5-2/h7-8,10-11,15H,4-6H2,1-3H3/t8-,10+,11+,15+/m0/s1.
What are the key properties of 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate?
2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate has a molecular weight of 344.32 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2R,3R,3aR,6aS)-2-ethoxy-5-ethoxycarbonyl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] 1-O-ethyl oxalate is sourced from PubChem (CID 11024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).