[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate

C18H27NO10 — CID 10669637

IUPAC[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(C)O2
InChIInChI=1S/C18H27NO10/c1-9(20)24-8-15(26-10(2)21)17(28-12(4)23)18-16(27-11(3)22)14-6-13(7-25-18)29-19(14)5/h13-18H,6-8H2,1-5H3/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKeyBGPIVYSNRHSJIL-PYTCMNEWSA-N
MW417.41 g/mol
LogP-0.25
Rot. Bonds7

About [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate

[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate (PubChem CID 10669637) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
PubChem CID10669637
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(C)O2
InChIInChI=1S/C18H27NO10/c1-9(20)24-8-15(26-10(2)21)17(28-12(4)23)18-16(27-11(3)22)14-6-13(7-25-18)29-19(14)5/h13-18H,6-8H2,1-5H3/t13-,14+,15+,16-,17+,18+/m0/s1
InChIKeyBGPIVYSNRHSJIL-PYTCMNEWSA-N
XLogP-0.25
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The IUPAC name of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate (CID 10669637) is [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate.
What is the SMILES notation for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The canonical SMILES for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(C)O2.
What is the InChIKey of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The InChIKey is BGPIVYSNRHSJIL-PYTCMNEWSA-N. The full InChI is InChI=1S/C18H27NO10/c1-9(20)24-8-15(26-10(2)21)17(28-12(4)23)18-16(27-11(3)22)14-6-13(7-25-18)29-19(14)5/h13-18H,6-8H2,1-5H3/t13-,14+,15+,16-,17+,18+/m0/s1.
What are the key properties of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate has a molecular weight of 417.41 g/mol, XLogP of -0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate is sourced from PubChem (CID 10669637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).