[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate

C22H29NO14 — CID 57084219

IUPAC[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1C2CC(OC(=O)N2)C(C(OC(C)=O)OC(C)=O)C1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C22H29NO14/c1-8(24)31-19(32-9(2)25)16-14-7-15(37-22(30)23-14)17(20(33-10(3)26)34-11(4)27)18(16)21(35-12(5)28)36-13(6)29/h14-21H,7H2,1-6H3,(H,23,30)
InChIKeyILIQYTHAAVFJMO-UHFFFAOYSA-N
MW531.47 g/mol
LogP0.07
Rot. Bonds9

About [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate

[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate (PubChem CID 57084219) has the molecular formula C22H29NO14 and a molecular weight of 531.47 g/mol. Its IUPAC name is [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate
PubChem CID57084219
Molecular FormulaC22H29NO14
Molecular Weight531.47 g/mol
Exact Mass531.16
IUPAC Name[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1C2CC(OC(=O)N2)C(C(OC(C)=O)OC(C)=O)C1C(OC(C)=O)OC(C)=O
InChIInChI=1S/C22H29NO14/c1-8(24)31-19(32-9(2)25)16-14-7-15(37-22(30)23-14)17(20(33-10(3)26)34-11(4)27)18(16)21(35-12(5)28)36-13(6)29/h14-21H,7H2,1-6H3,(H,23,30)
InChIKeyILIQYTHAAVFJMO-UHFFFAOYSA-N
XLogP0.07
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate?
The IUPAC name of [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate (CID 57084219) is [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate?
The canonical SMILES for [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate is CC(=O)OC(OC(C)=O)C1C2CC(OC(=O)N2)C(C(OC(C)=O)OC(C)=O)C1C(OC(C)=O)OC(C)=O.
What is the InChIKey of [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate?
The InChIKey is ILIQYTHAAVFJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO14/c1-8(24)31-19(32-9(2)25)16-14-7-15(37-22(30)23-14)17(20(33-10(3)26)34-11(4)27)18(16)21(35-12(5)28)36-13(6)29/h14-21H,7H2,1-6H3,(H,23,30).
What are the key properties of [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate?
[acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate has a molecular weight of 531.47 g/mol, XLogP of 0.07, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[7,8-bis(diacetyloxymethyl)-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-6-yl]methyl] acetate is sourced from PubChem (CID 57084219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).