[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate

C22H21NO8 — CID 123371705

IUPAC[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1COC2C(OC(C=O)c3cccnc3)COC12
InChIInChI=1S/C22H21NO8/c1-13(25)29-16-7-3-2-6-15(16)22(26)31-19-12-28-20-18(11-27-21(19)20)30-17(10-24)14-5-4-8-23-9-14/h2-10,17-21H,11-12H2,1H3
InChIKeyXAYZLNTUJISWOP-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.66
Rot. Bonds7

About [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate

[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate (PubChem CID 123371705) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
PubChem CID123371705
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1COC2C(OC(C=O)c3cccnc3)COC12
InChIInChI=1S/C22H21NO8/c1-13(25)29-16-7-3-2-6-15(16)22(26)31-19-12-28-20-18(11-27-21(19)20)30-17(10-24)14-5-4-8-23-9-14/h2-10,17-21H,11-12H2,1H3
InChIKeyXAYZLNTUJISWOP-UHFFFAOYSA-N
XLogP1.66
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
CID 45487860
[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
CID 89166179
[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
CID 44543096
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
CID 58158800
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
CID 88973180
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
CID 44542788
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836
pyridin-2-yl 2-acetyloxybenzoate
CID 835876
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334

Frequently Asked Questions

What is the IUPAC name of [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The IUPAC name of [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate (CID 123371705) is [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The canonical SMILES for [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1COC2C(OC(C=O)c3cccnc3)COC12.
What is the InChIKey of [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The InChIKey is XAYZLNTUJISWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-13(25)29-16-7-3-2-6-15(16)22(26)31-19-12-28-20-18(11-27-21(19)20)30-17(10-24)14-5-4-8-23-9-14/h2-10,17-21H,11-12H2,1H3.
What are the key properties of [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate has a molecular weight of 427.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 123371705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).