(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate

C16H21NO10 — CID 13309818

IUPAC(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate
SMILESCC(=O)OCC12CC(NC(=O)O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C16H21NO10/c1-7(18)23-6-16-5-11(17-15(22)27-16)12(24-8(2)19)13(25-9(3)20)14(16)26-10(4)21/h11-14H,5-6H2,1-4H3,(H,17,22)
InChIKeyOTHPCHYRCRHPFG-UHFFFAOYSA-N
MW387.34 g/mol
LogP-0.40
Rot. Bonds5

About (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate

(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate (PubChem CID 13309818) has the molecular formula C16H21NO10 and a molecular weight of 387.34 g/mol. Its IUPAC name is (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate.

Molecular Properties

Compound Name(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate
PubChem CID13309818
Molecular FormulaC16H21NO10
Molecular Weight387.34 g/mol
Exact Mass387.12
IUPAC Name(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate
SMILESCC(=O)OCC12CC(NC(=O)O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C16H21NO10/c1-7(18)23-6-16-5-11(17-15(22)27-16)12(24-8(2)19)13(25-9(3)20)14(16)26-10(4)21/h11-14H,5-6H2,1-4H3,(H,17,22)
InChIKeyOTHPCHYRCRHPFG-UHFFFAOYSA-N
XLogP-0.40
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate?
The IUPAC name of (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate (CID 13309818) is (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate.
What is the SMILES notation for (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate?
The canonical SMILES for (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate is CC(=O)OCC12CC(NC(=O)O1)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O.
What is the InChIKey of (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate?
The InChIKey is OTHPCHYRCRHPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO10/c1-7(18)23-6-16-5-11(17-15(22)27-16)12(24-8(2)19)13(25-9(3)20)14(16)26-10(4)21/h11-14H,5-6H2,1-4H3,(H,17,22).
What are the key properties of (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate?
(6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate has a molecular weight of 387.34 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7,8-triacetyloxy-3-oxo-2-oxa-4-azabicyclo[3.3.1]nonan-1-yl)methyl acetate is sourced from PubChem (CID 13309818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).